Search

Abstract Background Identifying therapeutic inhibitors of crucial enzymes involved in the peptidoglycan biosynthesis pathway is pivotal for developing new treatments against multidrug-resistant Enterococcus faecalis V583. MurM, an essential enzyme in this pathway, plays a significant role in the bacterium’s cell wall synthesis, making it an attractive druggable target for novel antimicrobial strategies. This study explored the potential of natural compounds as inhibitors of MurM, aiming to discover promising drug candidates that could serve as the foundation for future therapeutic development. Methods The three-dimensional structure of MurM was predicted, optimized, and its binding pocket was analyzed by comparing it with related structures. Over 4,70,000 natural compounds from the COCONUT database were subjected to virtual high-throughput screening (vHTS). The top lead candidates were selected based on their Lipinski’s profile, ADME profile, toxicity profile, estimated binding free energy (ΔG) and estimated inhibition constant (Ki). Interaction pattern analysis was used to evaluate the non-covalent interactions between the inhibitors and key residues in MurM’s binding pocket. Molecular dynamics simulations were performed over 300 ns to assess the structural stability and impact of these inhibitors on MurM’s enzyme. Results Three lead compounds—CNP0056520, CNP0126952, and CNP0248480—were identified and prioritized with estimated ΔG ranging from − 9.35 to -7.9 kcal/mol. Molecular dynamics simulations revealed minimal impact on MurM’s overall structure and dynamics, with the candidate inhibitors forming stable protein-ligand complexes. These interactions were supported by several non-covalent interactions between the candidate inhibitors and key residues within MurM’s binding pocket. Conclusion These findings suggest that the identified natural product candidates could serve as promising inhibitors of MurM, potentially leading to novel therapeutics targeting cell wall biosynthesis in multidrug-resistant E. faecalis.

By leveraging the properties of natural or plant fibers and possibilities through three-dimensional (3D) printing technology, a composite filament was fabricated by incorporating newly isolated Cryptostegia grandiflora fiber (CGF), as a reinforcement with polylactic acid (PLA) by using a twin-screw extruder. The fabricated composite filament and pure PLA filament were 3D-printed, using fused deposition modeling (FDM). This study investigated the mechanical, physical, and thermal properties of the 3D-printed CGF reinforced composite filament samples. The mechanical properties of the samples fabricated with 10 wt% CGF were better than that of samples with pure PLA. In addition, impact, tensile, flexural strengths and hardness were increased by 35.6, 33.6, 14.1, and 1.7%, respectively, when compared with the sample with pure PLA. The fractured surface morphology of tensile samples showed a uniform distribution of CGF within the PLA. The addition of CGF improved the thermal stability of the 3D-printed CGF/PLA composite sample by 15%. Therefore, the printed structure could serve as an alternative material for various uses, considering contemporary concepts of sustainability, availability, environmental friendliness, and cost effectiveness.

Acrylonitrile butadiene styrene (ABS) polymer and carbon fiber reinforced acrylonitrile butadiene styrene (CF/ABS) spur gears were 3D-printed using fusion deposition modeling (FDM) with different fillet radii of 0.25, 0.50, and 0.75 mm. The performance of the fabricated gears was studied with the effect of fillet radius on varying load and speed conditions. The thermal properties of the gears were also investigated. The results indicated that 3D-printed CF/ABS spur gear exhibited better performance than the pure ABS. The 3D-printed CF/ABS gear with fillet radius of 0.25 mm recorded the highest wear and thermal stresses. However, the optimum performance was exhibited by the gear sample with highest fillet radius of 0.75 mm. Repeated gear tooth loading during service caused an increase in gear temperature due to the hysteresis and friction. Using optical microscopy, the tooth structures of both 3D-printed ABS and CF/ABS spur gears were analyzed before and after loading conditions to establish their failure mechanism. Evidently, various applications of the FDM 3D-printed spur gears depend on their different performances under loads and operating speeds. The methods and findings of this work can be regarded as helpful for future related work related to cellulosic reinforcing particles in a polymer matrix.

Biochar production from unconventional biomass, specifically onion peel (OP) and chicken feathers (CF), was investigated in this study. Two distinct biochars were produced by doping each biomass with the other, with the aim of exploring the synergistic effects of different feedstock combinations on biochar properties. The biochar production process was conducted using a retort heating method and characterized using several techniques. A yield of 36 % was obtained for OP-doped biochar (OP92CF8-BC) and 23 % for CF-doped biochar (F92OP8-BC). Fourier Transform Infrared Spectroscopy analysis revealed characteristic functional groups from cellulose, hemicellulose, and lignin in OP92CF8-BC, while CF92OP8-BC displayed keratin-related peaks. Scanning Electron Microscopy imaging showed surface morphology differences, with OP92CF8-BC exhibiting a rougher and more porous structure compared to CF92OP8-BC. Energy-Dispersive X-ray Spectroscopy analysis confirmed the elemental composition, with OP92CF8-BC having higher carbon, calcium, and sulfur contents and CF92OP8-BC having higher nitrogen and oxygen contents. The biochar had specific surface areas of 342.4 and 200.80 m2/g for OP92CF8-BC and CF92OP8-BC, respectively. According to the results, using biochar treatments-more especially, CF92OP8-BC-can significantly enhance cob weight. This could be good for agricultural productivity. These findings highlight the influence of feedstock composition on the properties of biochar and provide insights for its potential applications in soil amendment and pollutant removal.

Lectins, glycoproteins with non-enzymatic and non-immunogenic origins, play essential roles in various biological processes. This study presents the purification and characterization of a lectin-like protein isolated from the seeds of Datura stramonium L., a member of the Solanaceae family. The purification of the lectin-like protein involved a dual method, employing both ammonium sulphate precipitation and anion exchange chromatography utilizing DEAE-Sepharose. Analysis via SDS-PAGE showed a distinct band, displaying an estimated molecular weight of approximately 30 kDa., indicative of the purified protein's homogeneity. Additionally, the purified protein exhibited hemagglutination activity towards human B and O red blood cells, underscoring its lectin-like properties. Periodic acid Schiff (PAS) staining confirmed the glycoprotein nature of the purified protein. Furthermore, its anti-proliferative activity against human cancer Caco-2 cell lines was evaluated through MTT assay, revealing promising results. This study elucidates the purification and characterization of a lectin-like protein from Datura stramonium L. seeds, providing valuable insights into its potential biological functions and diagnostic research applications.

Increasing prerequisites for sustainable energy storage and conversion technologies have necessitated the exploration of advanced materials with improved properties. Here, we present the synthesis and characterization of ZnO nanoparticles (NPs), ZnO/NiO, ZnO/Co3O4 and ZnO/NiO/Co3O4 NCs as promising bi-functional materials for dye-sensitized solar cell (DSSC) and electrochemical energy storage applications. A facile chemical co-precipitation approach was followed to synthesize pure ZnO NPs, ZnO/NiO, ZnO/Co3O4 and ZnO/NiO/Co3O4 NCs. The structural and morphological analyses revealed the successful integration of ZnO, NiO, and Co3O4 NPs and also the formation of well-defined core-shell and homogenous nanocomposite structures. The XRD and HRTEM analyses confirmed the crystalline nature and nanoscale morphology of synthesized materials, respectively. The photovoltaic performance of DSSC fabricated using ternary ZnO/NiO/Co3O4 NC photoanode showed optimum dye-loading and best solar to electrical energy conversion efficiency with Jsc of 11.29 mA cm−2 and ƞ of 4.66%, which was considerably higher than the DSSC fabricated using pure ZnO NPs photoanode (ƞ = 2.01%). The increment in photocurrent density (Jsc) could be ascribed to the perfect band alignment of NiO and Co3O4 NPs in the ternary NC. Further, the ZnO/NiO/Co3O4 NC photoanode integrated DSSC disclosed 97% retainment in energy conversion efficiency even after 10 days of operation. The electrochemical performance of supercapacitor fabricated using ternary ZnO/NiO/Co3O4 NC showed high specific capacitance of 534.7 Fg−1 at 1 Ag−1 with favourable rate ability (∼52% at 16 Ag−1), good cyclic stability (91.07%) and low internal resistance. Moreover, the ZnO/NiO/Co3O4 NC at a current density of 2 Ag−1 exhibited a significantly high capacitance value of 463.1 Fg−1, which was 1.93, 1.58 and 1.22 times greater than ZnO NPs, ZnO/Co3O4 NC and ZnO/NiO NC, respectively.

This research introduces a novel approach to repurposing walnut shells, an abundant agricultural waste, to synthesize sustainable nitrogen-doped activated carbon (N@AC). The resulting material exhibits remarkable properties suitable for dual applications in high-performance all-solid-state supercapacitors and efficient Rhodamine B dye (RhB) adsorption. In a three-electrode setup, the N@AC electrode exhibits an impressive specific capacitance of 484.6 Fg−1 at 1 Ag−1 and remarkable long-term stability, maintaining 97.4% of its initial performance even after 5000 charge-discharge cycles. Simultaneously, the all-solid-state symmetric supercapacitor configuration (N@AC//N@AC) demonstrates outstanding specific capacitance, registering at 168.8 Fg−1 at 1 Ag−1, accompanied by a favourable rate capability of 67.3% at 10 Ag−1. Notably, the N@AC//N@AC configuration attains a high energy density of 39.8 WhKg−1 at 1 Ag−1. Furthermore, N@AC//N@AC exhibits favourable cyclic stability, retaining 83.91% of its initial capacitance even after 10,000 charge-discharge cycles. Moreover, the adsorption efficiency of N@AC toward RhB is scrutinized, highlighting its efficacy in addressing environmental remediation challenges. The porous architecture and nitrogen functionalities of N@AC play a crucial role in expeditiously eliminating organic pollutants from aqueous solutions, offering a sustainable approach to treating wastewater. Optimal conditions for the highest RhB adsorption are identified: pH 7.2, a contact duration of 180 min, and an initial dye concentration of 20 mgL−1. Thermodynamic evaluations, encompassing the determination of ΔH◦, ΔH◦, and ΔS◦, signify the endothermic and spontaneous nature of the adsorption process. In desorption investigations, it is noted that H2O, employed as an eluting agent, proficiently releases 87.35% of the adsorbed RhB dye.

Both developed and developing countries around the world are increasingly utilizing biodegradable products and bio-based materials. This is required to curb rampant environmental pollution caused by synthetic materials and their by-products. In this study, banana and bamboo fibers were prepared from agricultural and industrial wastes, respectively. Banana and bamboo fibers were obtained with aid of mechanical and waste extractions, respectively. Both fibers were subjected to a retting process for 24 hours, using normal warm water at a room temperature (27 ± 3 °C) to remove the impurities. Then, a comparative investigation and analysis was conducted concerning their properties and applications. The biomass level, physical, and chemical properties, structure, experimental analysis, and moisture regain behaviors of the plant materials were studied. Additionally, the antibacterial property of the samples was discussed. The biomass level was measured per hectare for banana (36.1 tons) and per plant for bamboo (65%), and the physical and chemical properties were identified via some basic testing techniques. The molecular, crystalline, and morphology structures were observed using Fourier-transform infrared spectroscopy, X-ray diffraction, and scanning electron microscopy. Finally, the industrial applications were elucidated to establish the possibility of using both fibers as promising sustainable, renewable, recyclable, and eco-friendly materials.

Herbal plants have been used, in light of their responsiveness and wide availability, for the construction of a pioneering nanomaterial. In this study, a colloidal suspension of gold nanoparticles (GNPs) was synthesized from an extract of Madhuca longifolia (ML) using chloroauric acid. For biomedical applications, Madhuca longifolia (ML) was used as a bioreductant as well as a capping agent The formed ML-GNPs were analyzed using different analytical techniques, antioxidant assays, and thiazolyl blue formazan assay against A549 cell lines to evaluate clinical relevance. They were further evaluated for their influence on antimicrobial activity using a disc diffusion test against two different microorganisms, Proteus vulgaris and Micrococcus luteus. The ML-GNPs produced had good antioxidant, antibacterial, and anticancer activities. The conformation of the XRD spectra with prominent characteristic planes was indexed to the face-centered cubic (fcc)-structured GNPs. Surface morphology analysis was used to determine the particle size of the GNPs. Fourier transform infrared spectra of the samples were used to determine the analogs for strong H bonding. The MIC values of biogenic GNPs against both strains of Proteus vulgaris and Micrococcus luteus was calculated as 0.29 and 0.96 g/mL, respectively, and triclosan was considered as 0.4 and 2 g/mL, respectively. The findings of this study will be beneficial for future studies of the therapeutic potential of ML-GNPs. Actively, ML-GNPs can be a capable material for formulating nanomedicines after subsequent clinical experiments.

Snake grass fiber was used as a supporting material in an epoxy matrix. The goal was to develop a lightweight structural material. To enhance the interfacial bonding between the snake grass (Sansevieria ehrenbergii) fiber and polymer matrices, the fiber underwent chemical treatment with NaOH. Samples were prepared with both neat and treated fibers mixed with epoxy at various volume percentages. The mechanical properties of snake grass fiber exhibited improvement with increasing fiber length and fixation, reaching optimal values at 20 mm length and 20% v/v fixation. Dynamic mechanical analysis (DMA) demonstrated superior energy absorption by the composite up to 140 °C, irrespective of repetition. Thermogravimetric analysis (TGA) indicated rapid degradation of untreated fiber with a residue level of 0.2%, while the snake grass composite (25% v/v) exhibited stable residue content at 11%. Microscopic evaluation using a scanning electron microscope provided insights into the morphology of the fiber surface.

At present, composites have brought materials to a new era with superior characteristics. The proper selection of materials with optimal processing conditions is one of the prime factors in determining the efficiency of composites. This article introduces a new composite by fabricating a copper matrix with reinforced AlCoCrCuFe High Entropy Alloy (HEA). The ultimate theme of this research is to forecast the wear rate of the Cu–AlCoCrCuFe HEA composite. Using the pin on the disk, the wear test is carried out on varying combinations of parameters. Then Taguchi analysis is carried out to get the precise fit parameters. The wear rate mainly depends on the percentage of HEA, sliding distance, sliding velocity, and the load applied. Correlation analysis is performed to determine the exact parameter determining the optimal wear rate and the coefficient of friction. After feature extraction, the parameters are optimized, and the neural network regression is given the optimized parameters. The network has been trained, and predictions are made using it. The model successfully predicts the wear rate, as evidenced by the declining RMSE of 0.28 and rising R2 values up to 92%. The analysis shows a significant decline in the wear rate with HEA additions. In addition, the wear rate increases with a rise in load, sliding velocity, and sliding distance.

Warfarin is a cardiovascular drug, used to treat or inhibit the coagulation of the blood. In this paper, we have studied the interaction of lysozyme with warfarin using several experimental (fluorescence, UV–visible and circular dichroism spectroscopies) and computational (molecular docking, molecular dynamics and DFT) approaches. Experimental studies have suggested that there was a strong interaction between lysozyme and warfarin. Inner filter effect played important role in fluorescence experimental data which show that the emission intensity of lysozyme decreased on the addition of warfarin, however, after inner filter effect correction the actual outcome turned out be the fluorescence enhancement. The extent of binding, increased with temperature rise. The interaction was primarily taken place via the dominance of hydrophobic forces. Small amount of warfarin didn't influence the secondary structure of lysozyme; however, the higher concentration of warfarin caused a decrease in the helicity of the protein and a consequent partial unfolding. Molecular docking studies were also performed which revealed that warfarin binds with lysozyme mainly with hydrophobic forces along with a significant contribution of hydrogen bonding. The flexibility of warfarin played important role in fitting the molecule into the binding pocket of lysozyme. Frontier molecular orbitals of warfarin, using DFT, in free as well as complexed form have also been calculated and discussed. Molecular dynamics simulations of unbound and warfarin bound lysozyme reveal a stable complex with slightly higher RMSD values in the presence of warfarin. Despite slightly increased RMSF values, the overall compactness and folding properties remain consistent, emphasizing strong binding towards lysozyme through the results obtained from intermolecular hydrogen bonding analysis. Essential dynamics analysis suggests warfarin induces slight structural changes without significantly altering the conformation, additionally supported by SASA patterns. Aside from the examination of global and essential motion, the MM/PBSA-based analysis of binding free energy elucidates the significant binding of warfarin to lysozyme, indicating a binding free energy of −13.3471 kcal/mol.

The current research investigates diesel and simarouba biodiesel blends (10%, 20%, & 30% by volume) in conventional and Low Heat Rejection (LHR) diesel engines, each rated at 4.4 kW. While optimization techniques like Response Surface Method and Taguchi have been extensively studied, the impact of LHR and optimization on LHR engine performance and emissions is rarely explored. Converting the conventional engine to LHR involved applying 300 μm of stabilized zirconia to the piston crown to enhance combustion efficiency. Performance and emissions were analyzed at rated injection pressure (200 bar) and timing (23° before top dead center - btdc). Experiments were continued on LHR engine by varying injection timings (advancing - 26°btdc and retarding - 20°btdc). Advanced injection timing showed significant improvement in performance of Low heat rejection engine. MINITAB statistical tool is used to optimize engine performance using Response Surface Method. The 20% blend showed improved performance in both engines. The optimum values for Low heat rejection engine responses are 26.8%, 0.32 kg/kW-h, 0.018%, 59.59 ppm, and 1419.03 ppm for brake thermal efficiency, brake specific fuel consumption, carbon monoxide, and unburnt hydrocarbons, respectively. Confirmation experiments aligned well with model predictions, indicating the potential of LHR engines to enhance thermal efficiency and reduce emissions.

Vehicle emissions are responsible for about 30% of all air pollution in the world. Vehicle emissions can be significantly reduced through the use of selective catalyst reduction (SCR). The present work emphasizes the impact of thermal barrier-coated pistons on diesel engine performance as well as emission qualities. A Ni–Cr–Al–Y bond coat was applied to the tested engine piston that was 50 microns thick and a top coat that was 250 microns thick. These coatings were applied using the plasma spray technique to a combination of 2 mol. % of Gadolinium oxide (Gd2O3), 2 mol. % of Neodymium oxide (Nd2O3), 3 mol. % of Yttria (Y2O3), and continuing 93 mol. % of Zirconia (ZrO2). In a 4-stroke, 1-cylinder diesel engine, the testing was carried out utilizing diesel, Mahua, and Jatropha fuels with and without coating. The selective catalytic reduction technique was employed in the current test to reduce NOx emissions. The findings of this analysis indicate that the brake thermal efficiency of an insulated piston engine improved by 3.9%, and when JB 100 was chosen as the fuel, the insulated piston reduced brake-specific fuel consumption by 3.5% in comparison to the normal piston. In engines coated with SCR, hydrocarbon emissions were lowered by 20.1%, while carbon monoxide emissions were dropped by 13.4%. In comparison to the baseline engine, the oxide of nitrogen emissions were reduced by 39.1%.

In this work, four varieties of hybrid Fiber-Reinforced Polymer (FRP) panels made of kevlar-29 and natural fibers are studied. All panels have kevlar-29 face sheets and natural fiber core, such as jute, flax, sisal, and hemp. This research focuses on the behavior of these hybrid FRP panels under flexural and impact loading so that the panels can be explored for the structural/semi-structural members of army shelters, portable helipad, and roofing panels in high-altitude areas. Natural fibers are chemically treated with NaOH to improve hydrophobicity. The panels are vacuum bagged, the fiber volume fraction is 0.39, and the thickness is close to 4 mm. Three-point flexural loading using the universal testing machine and low-velocity impact loading up to 24 J under drop weight impact test setup is carried out to characterize the panels. Damage area, delamination, permanent deformation, indentation depth, energy absorbed, flexural strength, and modulus are measured. The hybrid flax/kevlar panel and hemp/kevlar panel, each resist impact with permanent deformation less than 0.5 mm up to 24 J. Without significant face sheet or core fiber breakage, the delamination is spread over a small radial distance of 18.5 and 24.5 mm, respectively. Interface matrix breakage causes delamination. The load vs deflection curve is almost linear under flexural loading, and specimens failed under compression at 240 MPa. The numerical simulation is also done using ANSYS and LS-DYNA for detailed study.

Aluminum alloy and its allied composites are gaining popularity and find their exclusive application in all industries for more than two decades. Due to their increased usage, Al metal matrix composites were experimented by reinforcing them with variety of particles. The current study attempted the use of titanium carbide (TiC) and boron nitride (BN) as reinforcing materials for the Al7050 alloy through the stir casting technique. The percentage of reinforcement of TiC was kept constant as 8% by wt., and the BN was varied as 2% and 3% by wt. Mechanical properties, such as compressive strength, tensile strength, flexural strength, impact energy, microhardness (Vickers), the microstructure were studied using an optical microscope and by corrosion tests using polarization techniques. The results conclude that the Al hybrid composite with 8% TiC and 3% BN provides superior performance.

Medical life-saving techniques include mechanical ventilation. During the COVID-19 epidemic, the lack of inexpensive, precise, and accessible mechanical ventilation equipment was the biggest challenge. The global need exploded, especially in developing nations. Global researchers and engineers are developing inexpensive, portable medical ventilators. A simpler mechanical ventilator system with a realistic lungs model is simulated in this work. A systematic ventilation study is done using the dynamic simulation of the model. Simulation findings of various medical disorders are compared to standard data. The maximum lung pressure (Pmax) was 15.78 cmH2O for healthy lungs, 17.72 for cardiogenic pulmonary edema, 16.05 for pneumonia, 19.74 for acute respiratory distress syndrome (ARDS), 17.1 for AECOPD, 19.64 for asthma, and 15.09 for acute intracranial illnesses and head traumas. All were below 30 cmH2O, the average maximum pressure. The computed maximum tidal volume (TDVmax) is 0.5849 l, substantially lower than that of the healthy lungs (0.700 l). The pneumonia measurement was 0.4256 l, substantially lower than the typical 0.798 l. TDVmax was 0.3333 l for ARDS, lower than the usual 0.497 l. The computed TDVmax for AECOPD was 0.6084 l, lower than the normal 0.700 l. Asthma had a TDVmax of 0.4729 l, lower than the typical 0.798 l. In individuals with acute cerebral diseases and head traumas, TDVmax is 0.3511 l, lower than the typical 0.700 l. The results show the viability of the model as it performs accurately to the presented medical condition parameters. Further clinical trials are needed to assess the safety and reliability of the simulation model.

A sandwich structure of carbon-epoxy laminate with graphene nanoplatelets is used for increasing the AC conductivity, dielectric constant and sensitivity towards moisture. The Quasi Fickian distribution of moisture absorption of epoxy is retained with the inclusion of carbon fibers and graphene nanoplatelets of 1 weight percent. The effect of relative humidity (RH) over a range of 30–90% on AC conductivity and capacitance has been investigated. Use of carbon fibers with graphene nanoplatelets significantly enhances the electrical conductivity and dielectric constant as compared to carbon-epoxy laminate without graphene nanoplatelets. The two parameters reveal linear dependence on humidity in the low frequency range of 100–1000 Hz. The AC conductivity increases at the rate of 2 nSm−1/% RH in laminate with carbon fiber and it increases to 50 nSm−1/%RH with the incorporation of graphene nanoplatelets. The increase in AC conductivity from 100 Hz to 1000 Hz is in the range of 0.1 to 0.2 μS/m with carbon fibers and it increases from 1 to 4 μS/m with the inclusion of graphenenanoplatelets. Increase is AC conductivity from 1 kHz to 10 MHz is by five orders of magnitude, with a steep increase around 5 MHz in both laminates. The incorporation of graphenenanoplatelets helps to increase the dielectric constant by 2.4–2.8 times as compared to epoxy with carbon fiber. The swelling in the laminates estimated after 96 h of exposure to 90% RH is observed to be less than 0.05%. The use of graphenenanoplatelets improves moisture sensitivity of the carbon-epoxy laminate.

The goal of the research was to assess the recycling potential of waste high-density polyethylene (HDPE) films taken as reinforcement with natural fibers to fabricate decorative tiles with improved mechanical properties. Initially, the density of the composite was determined. Further, hardness, quasi-mechanical and impact properties were evaluated for the HDPE/natural fiber composite samples by testing the composites tensile, flexural loads and impact. In addition, to evaluate the thermal characteristics of the composite, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) study were performed. Water absorption and sound absorption properties were determined for industry specific applications. Scanning Electron Microscopic analysis (SEM) was performed for analyzing the microstructure and also HDPE matrix and natural fibers bonding exists in the composite. The findings confirmed that adding natural fibers to the HDPE matrix impressively increased both tensile and flexural strengths by up to 25%. The impact strength was also enhanced by up to 38%, whereas the hardness and density values remained relatively unchanged. Improved interfacial bonding between the HDPE matrix and natural fibers had been identified by SEM analysis, which was a factor in the composite material's enhanced mechanical characteristics. These findings suggest that waste HDPE films/natural fibers composite can be effectively recycled to fabricate decorative tiles with improved mechanical properties, thereby offering a sustainable and eco-friendly alternative to traditional decorative tile materials.

Manufacturing has grown challenging because of the increased usage of harder materials, such as titanium alloys, in many industries, such as aerospace, automobiles, and marine. Conventional material removal procedures are not suitable for these tough materials due to their increased hardness and slow machinability. Wire Electrical discharge machining (WEDM) is a modern approach for material removal, particularly for harder materials, such as titanium alloys, nickel alloys, hard particle reinforced metal matrix composites, etc. The research design was performed by deeming the independent factors, such as duration of pulse and applied current. The removal rate of material, surface roughness of the machined region, dimensional deviation, and tolerance errors in form/orientation are considered performance metrics. Taguchi’s approach was engaged to assess the process variables, and the importance of the process factors was established using analysis of variance approach. The purpose of this research is to create an AI based decision making tool, which can be utilized to anticipate the various parameters that impact the WEDM material removal process. The discoveries of the present exploration allowing the manufacturers to make better-informed decisions with a developed model’s capability by demonstrating that the model’s predicted values were in close confirmation to the actual values.

Digitoxin is a cardiac glycoside used to treat heart failure and heart arrhythmia. However, its therapeutic concentration range is very narrow. High doses of digitoxin are associated with severe side effects; therefore, it is necessary to develop the delivery system which can control the plasma levels of it. In this context, the binding of lysozyme, an important protein having many applications, with digitoxin has been studied to see the ability of the former as a carrier. The studies were carried out using both experimental and computational methods. The intrinsic fluorescence of lysozyme increased on the addition of digitoxin. Fluorescence results suggested that there was a strong interaction between lysozyme and digitoxin which was favored, mainly, by hydrophobic forces. Further, digitoxin affected the secondary structure of lysozyme slightly by causing the partial unfolding of lysozyme. The preferred binding site of digitoxin within lysozyme was the large cavity of the protein. Molecular docking studies also established the principal role of hydrophobic forces in the binding with a significant support of hydrogen bonding. Frontier molecular orbitals of free digitoxin and in complexation with lysozyme were also computed and discussed. The findings from molecular dynamics simulation studies elucidate that, when contrasted with the first and third conformations of the digitoxin-bound lysozyme complex, the second conformation promotes structural stability, reduces flexibility, and enhances the compactness and folding properties of lysozyme. The overall study shows that lysozyme could act as a potential carrier for digitoxin in pharmaceutical formulations.

This study presents animal fiber characterization and the influence of various fiber loadings on mechanical properties of sheep hair fiber-reinforced polymer (SHFRP) composites. The sheep hair fibers (SHF) characterization was carried out using X-ray diffraction (XRD), Fourier transform-infrared spectroscopy (FTIR), thermo-gravimetric analysis (TGA), scanning electron microscopy (SEM) and non-contact surface roughness machine. The functional group and chemical bond were analyzed using FTIR techniques. The crystallinity index and thermal stability of the SHF were characterized, using XRD and TGA techniques, respectively. The composites were fabricated using a compression molding technique and a varying weight percentage of 20, 30 and 40 fiber. The composite plates were cut into test samples according to ASTM standard methods for their mechanical (tensile, flexural and impact) behaviors to be extensively analyzed. The surface morphology of the fractured samples was examined with aid of an SEM. From the results obtained, it was evident that the SHFRP composite recorded a significantly increased tensile strength property when fiber loading was increased from 20 to 40 wt%. The optimum 40 wt% SHFRP composite sample recorded better flexural and impact strength, when compared with other counterparts. This was attributed to a better fiber-matrix interfacial adhesion, as established fromSEM micrographs.

The tensile strength of fibers extracted by retting from Acacia Caesia bark was measured and their fracture morphology was examined, with the idea to propose their potential use as the reinforcement in polymer composites. Four categories of fibers were investigated, namely untreated and treated with a concentration of 5, 10 and 15% sodium hydroxide (NaOH) for 24 hours at ambient temperature. The increase of alkali concentration resulted in a gradual reduction of hemicellulose, wax, and moisture, which on the other side increased the fiber density. Single fiber tensile tests were performed according to ASTM D3822 standard. The fracture surfaces of the fibers were observed using an optical microscope and scanning electron microscope (SEM). The tensile tests revealed that the 10% NaOH treatment sample showed the highest performance, namely an average tensile strength of 16.2 (±5.63) N with an ultimate elongation of 4.6 (± 1.0)%. SEM evidenced the different possible morphologies of Acacia Caesia bark fiber fractures, including sliding and tearing, splitting and torsion of fibrils.

In this study, composite materials were made from Carica papaya fibers (CPFs), as a reinforcing element in polypropylene (PP), polyester (P) and epoxy (E) matrices, using compression molding technique. Experiments were conducted to evaluate the input parameters with their output responses, specifically density and thickness. Various CPF reinforced PP, P, and E composite specimens with varied fiber orientations of 0°, 45°, and 90° as well as percentages of fiber contents of 10, 20, and 30 wt.% were prepared, according to the ASTM D 570 standard. From the results obtained, it was observed that CPF/E composites with fewer fraction of CPF and orientation of 90° exhibited less water absorption throughout the whole duration of immersion. Water saturated CPF/E composite specimen, designated as E8, with orientation of 0° and fiber content of 20 wt.% showed the highest tensile, flexural strengths, and Shore D Hardness of 119, 115 MPa, and 85, respectively. Also, CPF/E composite specimen (E7) with 90° and 10 wt.% recorded the lowest tensile strength of 32 MPa, and CPF/E composite (E3) with 90° and 30 wt.% showed the lowest flexural strength of 41 MPa. Hence, it was evident that optimum CPF reinforced polymeric composite can be used for some outdoor engineering applications.

Algerian kaolinite, sourced from Djebel Debbagh nuance 3 (DD3), was used as a low-cost adsorbent to remove methylene blue (MB) dye from water. Its adsorption capacity was enhanced through sulfuric acid treatment (treated-DD3). In response to the urgent demand for clean water, various technologies have been developed to address dye removal from wastewater. This study, specifically delving into the treatment of textile wastewater, examined the efficacy of treated-DD3 through adsorption processes. The acid treatment increased the surface area and pore volume of DD3. X-ray diffraction showed crystalline phases in both, with treated-DD3 having higher crystallinity. Fourier-transform infrared spectroscopy found no significant differences post-acid treatment. Scanning electron microscopy revealed DD3 had large, stacked particles with low surface area, while treated-DD3 had increased porosity and a smoother surface. Various parameters affecting MB adsorption were studied. The Langmuir and Freundlich models were used for isotherm parameters. Treated-DD3 exhibited a higher MB adsorption capacity (64.58 mg/g according to the Langmuir model) than DD3 (44.48 mg/g). Thermodynamic analysis indicated spontaneous and endothermic MB adsorption onto both DD3-BM and treated-DD3-BM systems under different pH conditions. Treated-DD3 effectively reduced chemical oxygen demand (from 304.056 mg/L to 34.44 mg/L) and biological oxygen demand (from 80 mg/L to 20 mg/L) in real textile wastewater. The adsorbent exhibited rapid removal and decolorization, surpassing 93% within the first 7 min of the experiment. The Gaussian process regression and particle swarm optimization (GPR–PSO) predicted MB adsorption capacity effectively (R = 0.9989, R2 = 0.9978, adj-R2 = 0.9978, RMSE = 1.1390, and MAE = 0.3926).

The recent advancement in the production of nanomaterials with novel architectures and functionality has allowed for the effective treatment of industrial wastewaters and contaminated soil and, in that view, the current study aimed to investigate the catalytic efficacy of biopolymer-loaded titanium nanocomposite. Therefore, Cerium (Ce)-titanium dioxide (TiO2) loaded chitosan nanocomposite was formed and studied its catalytic efficacy towards the degradation of an industrial dye pollutant. For the production of Ce-TiO2/chitosan nanocomposite, we followed the hydrothermal synthesis route and the formed nanocomposite was thoroughly analyzed for the crystallinity (using powdered X-ray diffraction, XRD), surface bonding, and nature (using Fourier transform infrared, FTIR spectroscopy), morphology (scanning electron microscopy, SEM), elemental composition (electron diffraction analysis by X-rays, EDAX), porosity (Brunauer–Emmett–Teller, BET), and particles size in powdered form (transmission electron microscopy, TEM). Then the efficiency of synthesized nanocomposite was tested towards the photocatalytic degradation of Rhodamine B (Rh B) dye by applying various parameters such as the irradiation time, solution pH, catalyst dosage, and the dye concentration. Further, the Langmuir–Hinshelwood model was employed to investigate the kinetics of RhB degradation and provided a conceivable photocatalytic mechanism. It was indicated based on the catalyst mechanism that the modification of TiO2 nanoparticles with Ce and loading onto chitosan biopolymer may have accelerated the photocurrent transport due to an increase in the number of electrons and holes generated by the photon’s irradiation. In this way, the study has witnessed the excellent photocatalytic performance of Ce-TiO2/chitosan with 95% Rh B degradation as against the pure TiO2 nanoparticles thus stressing the importance of developing novel composite photocatalysts.

The coexistence of ceftazidime, which is a popular third-generation of cephalosporin antibiotic, with ubiquitous paracetamol or acetaminophen, is very likely because the latter is given to the patients to reduce fever due to bacterial infection along with an antibiotic such as the former. Therefore, in this study, we investigated the detailed binding of ceftazidime with plasma protein, human serum albumin (HSA), in the absence and presence of paracetamol using spectroscopic techniques such as fluorescence, UV-visible, and circular dichroism, along with in silico methods such as molecular docking, molecular dynamics simulations, and MM/PBSA-based binding free energy analysis. The basic idea of the interaction was attained by using UV-visible spectroscopy. Further, fluorescence spectroscopy revealed that there was a fair interaction between ceftazidime and HSA, and the mechanism of the quenching was a dynamic one, i.e., the quenching constant increased with increasing temperature. The interaction was, primarily, reinforced by hydrophobic forces, which resulted in the partial unfolding of the protein. Low concentrations of paracetamol were ineffective in affecting the binding of ceftazidime with has; although, a decrease in the quenching and binding constants was observed in the presence of high concentrations of the former. Competitive binding site experiments using warfarin and ibuprofen as site markers revealed that ceftazidime neither binds at drug site 1 or at drug site 2, articulating another binding site, which was confirmed by molecular docking simulations.

Polyethylene terephthalate (PET) is one of the most widely used plastics in the world. Due to the large production and use of this plastic, its waste represents one of the most critical environmental problems. The purpose of this study is to convert PET waste into a valuable material. The consumed PET was transformed into a precursor to synthesize a polyionic liquid (PIL) that was used for dehydrating crude oil emulsions. To do so, the consumed PET was converted to bis(2-hydroxyethyl) terephthalate (BHET). First, BHET and tetraethylene glycol were reacted separately with thionyl chloride, obtaining the corresponding alkyl halides, bis(2-chloroethyl) terephthalate, BCET, and TEC, respectively. Next, the obtained alkyl halides, BCET and TEC, were reacted with 1,5-pentanediamine, yielding a polymer (BTP). Finally, BTP was reacted with acetic acid to produce the corresponding PIL (BTP–PIL). The structure and thermal stability of BTP–PIL were characterized using nuclear magnetic resonance spectroscopy and thermal gravimetric analysis. The dehydration performance of PIL and the original polymer was investigated using the bottle test method, including several factors such as demulsifier dose, brine content, temperature, and settling time. Results indicated that PIL achieved high performance in dehydrating crude oil emulsions.

Crude oil emulsions are prevalent in the petroleum industries due to different natural emulsifiers in crude oil. In addition, adding amphiphilic compounds for enhanced oil recovery at high temperatures and pressure under extreme shear stress conditions improved the stability of these emulsions. However, these emulsions are not desirable because they cause different operational problems. Herein, this work aims to synthesize and characterize two novel ionic liquids (ILs) and apply them to the dehydration of water-in-crude oil (W/O) emulsions. For that, tetraethylene glycol (TEG) was reacted with thionyl chloride (TC), yielding dialkyl halide (TEC). After that, TEC was reacted with 4-hexylaniline (HA) or 4-tetradecylaniline (TA) in the presence of sodium carbonate, obtaining the amines TC-HA and TC-TA, respectively. Finally, TC-HA and TC-TA were reacted with acetic acid, yielding the corresponding ionic liquids, THA-IL and TTA-IL. Chemical structure, surface tension (ST), interfacial tension (IFT), thermal stability, and micelle size were investigated using various techniques. The conventional bottle test was used to evaluate the performance of these ILs for dehydration W/O emulsion at different crude oil/brine ratios (ranging from 90/10 to 50/50). The results indicated that the dehydration performance (DP) increased with an increase in IL concentration. In addition, DP improved with increased water contents, reaching 100% for THA-IL and 80% for TTA-IL, respectively, at a crude oil/brine ratio of 50/50. Furthermore, TTA-IL showed higher DP and separated more clear water than THA-IL, which could be linked to its higher ability to reduce IFT due to a longer alkyl chain than THA-IL. The results showed that the synthesized ILs could serve as demulsifiers in the petroleum industry.

Oil spills in marine environments are a serious environmental concern and using low-cost materials for oil spill cleanup is an emerging subject. In recent years, surface-modified magnetite nanoparticles (MNPs) have shown promising properties for oil spill cleanup due to their high performance, low cost, magnetic properties, and reusability. This study aims to modify the surface of magnetite nanoparticles (MNPs) using two new polyamines and employ them for oil spill remediation. First, tetraethylene glycol (TEG) was converted to the corresponding alkyl halide (AH). Next, two polyamines were synthesized via the alkylation of diamines, 1,11-undecanediamine (UD) and 1,5-pentanediamine (PD), yielding the corresponding AH-UD and AH-PD polyamines. Finally, AH-UD and AH-PD were applied to MNPs’ surface modification, yielding the corresponding surface-modified MNPs, AU-MNPs, and AP-MNPs. The performance of AU-MNPs and AP-MNPs for oil spill uptake (OSU%) was investigated using various MNPs-to-oil ratios at different contact times. Furthermore, the reusability of AU-MNPs and AP-MNPs was also investigated over four cycles. The results indicated that the OSU values of AU-MNPs and AP-MNPs were affected by MNPs’ ratios and contact time, where their OSU increased as their ratios and contact time increased. In addition, AU-MNPs showed a higher OSU than AP-MNPs, which could be ascribed to the longer alkyl chain in the polyamine (AH-UA) used for their surface modification compared to AP-MNPs. Furthermore, AU-MNPs and AP-MNPs reusability results exhibited effective OSU in four cycles with a relative decline with an increasing number of cycles.

Here, we investigated the interaction of cuminaldehyde with a model carrier protein, bovine serum albumin (BSA). The formation of the BSA–cuminaldehyde complex was confirmed through ultraviolet–visible (UV–Vis) spectroscopy and further proven by detailed intrinsic fluorescence spectroscopic measurements. As observed, cuminaldehyde quenched the intrinsic tryptophanyl fluorescence of BSA. The fluorescence data, before the analyses, were corrected for the inner filter effect (IFE) because of the significant absorption of cuminaldehyde at the excitation wavelength that was employed in the measurements. The typical Stern–Volmer plots were slightly nonlinear; they exhibited negative deviation toward the x-axis, a typical phenomenon that is observed with proteins possessing more than one tryptophan residue. Thus, the modified Stern–Volmer equation was employed to analyze the data. The analyzed data revealed that the interaction of cuminaldehyde with BSA proceeded via a static quenching mechanism and that there was a fair 1 : 1 binding between them. The interaction was strengthened by hydrophobic forces and hydrogen bonding. A lowered concentration of cuminaldehyde did not affect the secondary structure of BSA, although an increased one partially exposed the protein by decreasing its α-helical contents. The molecular dockings and simulations of BSA and cuminaldehyde further confirmed the formation of the stable BSA–cuminaldehyde complex. The in silico results also revealed that the contributions of the hydrophobic interaction and hydrogen bonding were the driving forces that imparted the stability.

Recently, magnetite nanoparticles (MNPs) have gained great attention for oil spill cleanup due to their unique properties, e.g., high oil removal efficiency, high surface area, and response to an external magnetic field. The efficiency of MNPs for oil spill uptake can be enhanced by functionalizing their surface using different materials. Furthermore, the functionalization of MNP surface using these materials promotes their chemical stability. This study aims to functionalize the surface of magnetite nanoparticles (MNPs) using two newly synthesized hydrophobic ionic liquids (ILs) and apply them for oil spill cleanup. ILs were synthesized by the reaction of glycidyl-4-nonyl ether (GE) with fatty amines, either octadecylamine (OA) or dodecylamine (DA), to yield the corresponding amines, GEOA and GEDA, respectively. GEOA and GEDA were quaternized with acetic acid (AA) to produce the corresponding ILs, GEOA-IL and GEDA-IL. The produced ILs, GEOA-IL and GEDA-IL, were applied for the surface modification of magnetite nanoparticles (MNPs), producing surface-modified MNPs, GO-MNPs and GD-MNPs, respectively. GO-MNPs and GD-MNPs were characterized using Fourier transform infrared, X-ray diffraction, transmission electron microscopy, dynamic light scattering, contact angle, and vibrating sample magnetometer. Their oil removal efficiency (ORE) was investigated at different MNP : crude oil ratios ranging from 1 : 1–1 : 50. GO-MNPs and GD-MNPs showed high ORE even at low MNP ratios. Furthermore, GO-MNPs showed higher oil removal efficiency than GD-MNPs, which may be explained using GEOA-IL containing a longer alkyl chain for MNP surface modification in comparison to GEDA-IL. Furthermore, GO-MNPs and GD-MNPs displayed excellent reusability in five cycles, with a slight decrease in ORE with increasing cycles.

This work addresses manufacture, testing and simulation of foot valve lever (FVL) for monoblock pump industry, using a cost-effective casting design process. The impact of different types of sands, such as air-set, dry and sodium silicate as well as gating designs, namely H-, U- and O-type, were studied with respect to surface roughness and porosity. The mold pattern was produced using additive manufacturing (AM) technology. Both experimental and numerical investigations were performed on the temperature distribution of molten metal at random locations for the different gating configurations or designs, considering mold filling and solidification. It was evident from the experimental investigation that contribution of air-set sand and O-type gating architecture showed limited consistency effects. Importantly, gating architecture was the most influential parameter to determine all specified quality outcomes, independent of sand mold. An order of O

Due to the release of hazardous heavy metals from various industries, water pollution has become one of the biggest challenges for environmental scientists today. Mercury Hg(II) is regarded as one of the most toxic heavy metals due to its ability to cause cancer and other health issues. In this study, a tailor-made modern eco-friendly molecularly imprinted polymer (MIP)/nanoporous carbon (NC) nanocomposite was synthesized and examined for the uptake of Hg(II) using an aqueous solution. The fabrication of the MIP/NC nanocomposite occurred via bulk polymerization involving the complexation of the template, followed by polymerization and, finally, template removal. Thus, the formed nanocomposite underwent characterizations that included morphological, thermal degradation, functional, and surface area analyses. The MIP/NC nanocomposite, with a high specific surface area of 884.9 m2/g, was evaluated for its efficacy towards the adsorptive elimination of Hg(II) against the pH solution changes, the dosage of adsorbent, initial concentration, and interaction time. The analysis showed that a maximum Hg(II) adsorption effectiveness of 116 mg/g was attained at pH 4, while the Freundlich model fitted the equilibrium sorption result and was aligned with pseudo-second-order kinetics. Likewise, thermodynamic parameters like enthalpy, entropy, and Gibbs free energy indicated that the adsorption was consistent with spontaneous, favorable, and endothermic reactions. Furthermore, the adsorption efficiency of MIP/NC was also evaluated against a real sample of condensate from the oil and gas industry, showing an 87.4% recovery of Hg(II). Finally, the synthesized MIP/NC showed promise as a selective adsorbent of Hg(II) in polluted environments, suggesting that a variety of combined absorbents of different precursors is recommended to evaluate heavy metal and pharmaceutical removals.

In this study, we tested the biosorption capacity of trimethyl chitosan (TMC)-ZnO nanocomposite (NC) for the adsorptive removal of Escherichia coli (E. coli) in aqueous suspension. For the formation of ZnO NPs, we followed the green synthesis route involving Terminalia mantaly (TM) aqueous leaf extract as a reducing agent, and the formed ZnO particles were surface-coated with TMC biopolymer. On testing of the physicochemical characteristics, the TM@ZnO/TMC (NC) hydrogel showed a random spherical morphology with an average size of 31.8 ± 2.6 nm and a crystal size of 28.0 ± 7.7 nm. The zeta potential of the composite was measured to be 23.5 mV with a BET surface area of 3.01 m2 g−1. The spectral profiles of TM@ZnO/TMC NC hydrogel on interaction with Escherichia coli (E. coli) revealed some conformational changes to the functional groups assigned to the stretching vibrations of N-H, C-O-C, C-O ring, and C=O bonds. The adsorption kinetics of TM@ZnO/TMC NC hydrogel revealed the pseudo-second-order as the best fit mechanism for the E. coli biosorption. The surface homogeneity and monolayer adsorption of the TM@ZnO/TMC NC hydrogel reflects majorly the entire adsorption mechanism, observed to display the highest correlation for Jovanovic, Redlich–Peterson, and Langmuir’s isotherm models. Further, with the use of TM@ZnO/TMC NC hydrogel, we measured the highest adsorption capacity of E. coli to be 4.90 × 10 mg g−1, where an in-depth mechanistic pathway was proposed by making use of the FTIR analysis.

Industrial areas play an important role in the urban ecosystem. Industrial site environmental quality is linked to human health. Soil samples from two different cities in India, Jamshedpur and Amravati, were collected and analyzed to assess the sources of polycyclic aromatic hydrocarbons (PAHs) in industrial areas and their potential health risks. The total concentration of 16 PAHs in JSR (Jamshedpur) varied from 1662.90 to 10,879.20 ng/g, whereas the concentration ranged from 1456.22 to 5403.45 ng/g in the soil of AMT (Amravati). The PAHs in the samples were dominated by four-ring PAHs, followed by five-ring PAHs, and a small percentage of two-ring PAHs. The ILCR (incremental lifetime cancer risk) of the soil of Amravati was lower compared to that of Jamshedpur. The risk due to PAH exposure for children and adults was reported to be in the order of ingestion > dermal contact > inhalation while for adolescents it was dermal contact > ingestion > inhalation in Jamshedpur. In contrast, in the soil of Amravati, the PAH exposure path risk for children and adolescents were the same and showed the following order: dermal contact > ingestion > inhalation while for the adulthood age group, the order was ingestion > dermal contact > inhalation. The diagnostic ratio approach was used to assess the sources of PAHs in various environmental media. The PAH sources were mainly dominated by coal and petroleum/oil combustion. As both the study areas belong to industrial sites, the significant sources were industrial emissions, followed by traffic emissions, coal combustion for domestic livelihood, as well as due to the geographical location of the sampling sites. The results of this investigation provide novel information for contamination evaluation and human health risk assessment in PAH-contaminated sites in India.

Ventilation mode is one of the most crucial ventilator settings, selected and set by knowledgeable critical care therapists in a critical care unit. The application of a particular ventilation mode must be patient-specific and patient-interactive. The main aim of this study is to provide a detailed outline regarding ventilation mode settings and determine the best machine learning method to create a deployable model for the appropriate selection of ventilation mode on a per breath basis. Per-breath patient data is utilized, preprocessed and finally a data frame is created consisting of five feature columns (inspiratory and expiratory tidal volume, minimum pressure, positive end-expiratory pressure, and previous positive end-expiratory pressure) and one output column (output column consisted of modes to be predicted). The data frame has been split into training and testing datasets with a test size of 30%. Six machine learning algorithms were trained and compared for performance, based on the accuracy, F1 score, sensitivity, and precision. The output shows that the Random-Forest Algorithm was the most precise and accurate in predicting all ventilation modes correctly, out of the all the machine learning algorithms trained. Thus, the Random-Forest machine learning technique can be utilized for predicting optimal ventilation mode setting, if it is properly trained with the help of the most relevant data. Aside from ventilation mode, control parameter settings, alarm settings and other settings may also be adjusted for the mechanical ventilation process utilizing appropriate machine learning, particularly deep learning approaches.

The interaction of indomethacin with human serum albumin (HSA) has been studied here considering the primary and secondary binding sites. The Stern–Volmer plots were linear in the lower concentration range of indomethacin while a downward curvature was observed in the higher concentration range, suggesting the presence of more than one binding site for indomethacin inside HSA due to which the microenvironment of the fluorophore changed slightly and some of its fraction was not accessible to the quencher. The Stern–Volmer quenching constants (KSV) for the primary and secondary sites were calculated from the two linear portions of the Stern–Volmer plots. There was around a two-fold decrease in the quenching constants for the low-affinity site as compared to the primary binding site. The interaction takes place via a static quenching mechanism and the KSV decreases at both primary and secondary sites upon increasing the temperature. The binding constants were also evaluated, which show strong binding at the primary site and fair binding at the secondary site. The binding was thermodynamically favorable with the liberation of heat and the ordering of the system. In principle, hydrogen bonding and Van der Waals forces were involved in the binding at the primary site while the low-affinity site interacted through hydrophobic forces only. The competitive binding was also evaluated using warfarin, ibuprofen, hemin, and a warfarin + hemin combination as site markers. The binding profile remained unchanged in the presence of ibuprofen, whereas it decreased in the presence of both warfarin and hemin with a straight line in the Stern–Volmer plots. The reduction in the binding was at a maximum when both warfarin and hemin were present simultaneously with the downward curvature in the Stern–Volmer plots at higher concentrations of indomethacin. The secondary structure of HSA also changes slightly in the presence of higher concentrations of indomethacin. Molecular dynamics simulations were performed at the primary and secondary binding sites of HSA which are drug site 1 (located in the subdomain IIA of the protein) and the hemin binding site (located in subdomain IB), respectively. From the results obtained from molecular docking and MD simulation, the indomethacin molecule showed more binding affinity towards drug site 1 followed by the other two sites.