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The intrinsic structural characteristics of covalent organic frameworks (COFs) significantly influence their adsorption capabilities, particularly in the context of glyphosate. In this study, diverse COFs, incorporating distinctive functional groups (-COOH, -NH2, -NO2, and -CF3), were strategically designed to showcase the effectiveness of functionalized COFs in adsorbing glyphosate utilizing density functional theory (DFT) at the M06-2X/Gen/6-311G(d)/LanL2DZ method. The non-covalent nature of interactions seen in the systems was through a visual study, such as QTAIM and NCI analyses. In this study, the adsorption phenomena results in chemisorption, with the GCS@COF–NH2 (CN1) complex possessing the highest negative adsorption energy of –1.313 eV. Also, relatively higher adsorption energy values were observed in GCS@COF–CF3 (CC1) (–1.305 eV), GCS@COF–COOH (CC2) (–1.239 eV), and GCS@COF–NO2 (CN2) (–1.147 eV) complexes. The functionalized surfaces are stabilized due to the increment in Eg values upon adsorption, with CN2 and CN1 complexes possessing the least energy gap values, indicating relatively lower stability and higher electrical conductivity, electron distribution, and sensitivity. Hence, the COF–NH2 surface has the potential to be used as an adsorbent material for glyphosate pollutants, then followed by the COF–NO2 surface.

The sobering reality is that numerous infectious diseases can no longer be effectively treated with antibiotics, necessitating immediate attention and action. Therefore, this study explores a thiadiazol derivative for the purpose of elucidating its antibacterial efficacy against carbapenem-resistant Klebsiella pneumonia and Pseudomonas aeruginosa. Prior to this examination, the compound (DOP) under study was structurally and electronically investigated utilizing density functional theory (DFT) at the ωB97XD/6–311++G (d, p) level of theory. Interestingly, this comprehensive investigation encompassed spectral analyses including FT-IR, and UV-excitation all studied in different solvents including DMSO, water, and methanol. Results of the frontier molecular orbital (FMO) analysis, DOP_gas showcased the lowest energy gap of 3.943 eV, implying heightened reactivity. Substantially, results from the pharmacokinetic studies illuminated facets of distribution, metabolism, and toxicity. Thus, registering the compound to possess incredible drug-like properties suggesting no detriments in terms of treatment. Notwithstanding, resounding results from the molecular docking studies presented DOP exhibited notable binding affinities and formed strong conventional hydrogen bonds with specific residues, indicating robust interactions. Particularly, DOP_6V78 and DOP_4WEJ displayed the highest affinities of -11.0 kcal/mol and 10.1 kcal/mol against Klebsiella pneumonia and Pseudomonas aeruginosa, respectively. These findings underscore the potential therapeutic efficacy of DOP against Carbapenem-resistant strains, suggesting its favorable attributes in comparison to conventional drugs in terms of binding affinity and interaction strength.

Parasitic infections such as lymphatic filariasis (elephantiasis) solely result from the infestation of a slender and thread-like worm. This condition precipitates swelling, often accompanied by skin alterations, potentially leading to substantial disability and disfigurement. Recent advancements in preventive measures for lymphatic filariasis encompass mass drug administration (MDA) involving antifilarial drugs. To that effect, this investigation employs an experimental and theoretical approach, utilizing the DFT/6–311++(2p,2d)/ωB97X-D level of theory, to evaluate the anti-filarial properties of a thiadiazol derivative, designated by the code (PTA). The comparative analysis of the spectroscopic data (FT-IR, UV, and NMR) was observed to be in good agreement. The geometry equilibration, it was observed that attributed to the influence of solvents and their properties, including the dielectric constant and polarity C18-S2 bond exhibited the highest bond length values 1.80208 (Å) in a gaseous environment. In the comparison of energy gaps, PTA_DMSO exhibited the smallest gap at 3.899 eV, while PTA_Water displayed a broader gap at 4.724 eV. PTA_Chloroform and PTA_Gas followed closely with energy gaps of 4.718 and 4.599 eV, respectively. The smaller energy gap observed in PTA_DMSO suggests higher reactivity and lower stability of the compound in this solvent. This finding underscores the potential efficacy of the ligand in DMSO as a promising drug candidate in this particular medium. From the molecular docking analysis shows the hydrogen bonds formed between 3VKL and PTA are four hydrogen bonds with a binding affinity of -4.6 kcal/mol, while with the two standard drugs, dimethylcarbamazine, one hydrogen bond with a binding affinity of -4.30 kcal/mol and albendazole with three hydrogen bonds with a binding affinity of -5.3 kcal/mol. Also, with 4BME protein, three hydrogen bonds with a binding affinity of -4.6 kcal/mol for PTA, one hydrogen bond for diethylcarbamazine with a binding affinity of -4.6 kcal/mol and two hydrogen bonds for albendazole with a binding affinity of -2.9 kcal/mol.

This study is aimed at evaluating the impact of solvation on the structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and the drug potential of Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against the disease (cholera) causing protein in the Gram-negative bacterium; Vibrio cholerae. Notably, the study was carried out using both experimental and theoretical calculations based on density functional theory (DFT) at the GD3B/B3LYP/6–311G++(2D,2P) level of theory along with molecular docking. Results from the UV- spectrum showed very fair absorption levels across the different solvents used, with theoretical peaks at 463 nm, 467 nm, 470 nm and 468 nm for PCS_DMSO, PCS_ETOH, PCS_H2O and PCS_MEOH, respectively. The study reveals discrepancies between experimental and theoretical 1H NMR shifts. However, theoretical 13C NMR shifts show minute differences. RDG analysis reveals steric repulsions in the pyridine ring. Whereas, the investigation of electronic properties reveal that the decreasing order of PCS_DMSO (3.668 eV) > PCS_H2O (3.206 eV) > PCS_MEOH (3.202 eV) > PCS_ETOH (0.312 eV). The results of docking showed that PCS had binding affinities of -5.0 Kcal/mol with protein 7P3R and -5.4 Kcal/mol with protein 1XTC which happen to be much lesser than -10.2 Kcal/mol formed between erythromycin and 7P3R. However, erythromycin formed a non-feasible bonding interactions with 1XTC with biding affinity of 18.0 Kcal/mol. Results of the MD simulation showed that PCS-MEOH had a higher energy value than PCS-DMSO, PCS-ETOH, and PCS-H2, indicating that it can interact with other substances more effectively, disperse more quickly. These results from the various studied objectives, however, suggest Pyridine 4-Carbaldehyde Semi-carbazone to be a lead compound for tackling the incidence, distribution and prevalence of cholera.

Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat to world health. Exploring new molecular possibilities is essential in order to create newer antifungal medicines to address this challenge. Herein, the use of density functional theory at the B3LYP-D3BJ/aug-cc-pVDZ method along with the in silico molecular docking was utilized to examine the effects of polar (DMSO, ethanol, water) solvation on the reactivity, spectral (NMR, UV, FT-IR) investigation, and the antifungal potential of a bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that polar solvents exert a notable influence on BTZ's reactivity, with the highest energy gap observed in the gas phase with a value of 3.4939 eV while in the solvents; the values are 3.4477, 3.4477, and 3.4422 eV for DMSO, ethanol, and water, respectively. This observation implies that BTZ may exhibit varying degrees of reactivity under different solvents. To evaluate BTZ's suitability as a potential antifungal agent, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted which reveals that BTZ adheres to Lipinski's rule of five, demonstrating its drug-like potential. Molecular docking simulations against Candida albicans proteins (1ZAP and 6ZDU) show promising binding affinities, with BTZ exhibiting a strong interaction with 1ZAP (-5.4 kcal/mol). The findings of this research contribute valuable insights into the reactivity and potential antifungal activity of BTZ, providing a promising candidate for further exploration in the quest for effective treatments against Candida infections.

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and the potential for global dissemination, underscores an urgent call for its comprehensive eradication to safeguard global public health. In light of this, this research embarked on an extensive investigation of trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed a thorough examination of its structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, and NMR, with the aim of elucidating its electronic, structural, and biological properties. Seamlessly integrating experimental and theoretical approaches at the DFT/B3LYP/def2SVP level of theory in FLTM_dmso, FLTM_gas, FLTM_H2O, and FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy and enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), and methanol (MeOH) phases, signifying efficient distribution to target sites and emphasizing its potential as a drug candidate. Conversely, FLTM_gas exhibited lower total energy. Electronic properties further elucidated FLTM's reactivity and kinetic stability, with FLTM_DMSO displaying the lowest energy gap among solvents and corresponding values of 1.4168, 4.2159, 4.2175, and 4.2749 eV. These findings mirrored the compound's higher reactivity and lower kinetic stability compared to FLTM_H2O, FLTM_gas, and FLTM_MeOH, aligning with principles of chemical hardness and softness. Results of the molecular docking introduced FLTM as a potential Lassa fever treatment candidate, surpassing Ribavirin in binding affinities with Lassa virus target receptors. FLTM exhibited binding energies of -6.5 kcal/mol, -7.2 kcal/mol, and -8.2 kcal/mol in 7UOT, 3MX5, and 3MX2, respectively, establishing interactions with crucial amino acid residues. These findings strongly advocate for FLTM's efficacy, meriting further in vitro and in vivo investigations for clinical validation.

The profound impact of health challenges related to libido, encompassing sexual dysfunction, hormonal imbalances, relationship difficulties, stress, anxiety, depression, and the effects of certain medical conditions or medications, calls for urgent mitigative measures. As a result, this study meticulously explores the compound Resveratrol (Res) to uncover its substantial properties concerning libido enhancement. The compound was optimized using the DFT/ωB97XD/6–311G++(d, p) basis set in different solvents, namely DMSO (dimethyl sulfoxide), ethanol, and water. Notably, the geometry investigation reveals that the structural bond variations can be attributed to factors such as solvent polarity, screening effects, hydrogen bonding, solvation energy, and conformational preferences. Substantially, the Frontier Molecular Orbital (FMO) analysis explored the HOMO values of the compound in different solvents, resulting in 7.59198 eV, 7.5514 eV, and 7.59687 eV for RES_DMSO, RES_EtOH, and RES_H2O, respectively. Correspondingly, their LUMO values were found to be 7.5955 eV, 7.5648 eV, and 7.5982 eV, leading to respective band gaps of 0.0035 eV, 0.0133 eV, and 0.0014eV Remarkably, RES_H2O displayed the smallest energy gap (0.0014 eV) among the interacting compounds, indicating increased conductivity and sensitivity. Furthermore, the natural bond orbital analysis revealed that RES_H2O had the highest permutation energy among the three complexes (376.5 kcal/mol for RES_DMSO, 371.79 kcal/mol for RES_EtOH, and 378.77 kcal/mol for RES_H2O), indicating a stronger interaction between the donor and acceptor orbitals. Finally, the molecular docking studies unveiled a notable difference in binding affinity, with RES exhibiting a greater affinity for 1UDT at -8.1 kcal/mol compared to 1UDU, which demonstrated a binding affinity of -6.6 kcal/mol. Thus, RES has the potential to reverse erectile dysfunction and improve libido by inhibiting the activities of phosphodiesterase (1UDT and 1UDU), ultimately promoting vasodilatory signals from cGMP to the smooth muscles of the penis, leading to enhanced erection. These groundbreaking findings offer promising prospects for the development of new and effective drugs to combat various medical conditions.

Cancer remains a major global health concern, necessitating the development of novel and more effective treatment strategies. This research focused on exploring the potential of silicene as a nano-drug delivery platform. Silicene, a two-dimensional honeycomb structure, has garnered attention as an alternative to graphene, germanenes, and stanenes due to its comparative advantages in interfacing with micro or nano electronic devices. In this study, we investigated the co-doping of Ag-doped silicene with B, N, P, and S to evaluate their potential as adsorbents for delivering dacarbazine (DCB). Density functional theory (DFT) calculations at the ωB97XD/def2SVP level of theory were utilized to analyze their sensitivity, conductivity, stability, and reactivity. The geometry optimization results revealed that the introduction of B, N, P, and S as co-dopants significantly reduced the Ag52—Si30 bond in the Ag-functionalized silicene nano surface from 2.589 Å to a range of 2.241–2.074 Å. Likewise, a similar post-co-doping magnitude reduction effect was observed in the energy gaps, with the interactions ranging from 3.1186—3.7325 eV. Regarding adsorption characteristics, the Ead values indicated physisorption in the B, N, and P-co-doped interactions and chemisorption in the S-co-doped system, with values of 28.399, 147.445, 235.100, and -141.345 kcal/mol, respectively. After incorporating the basis set superposition error (BSSE) correction to the calculated adsorption energies, the adjusted values were obtained as follows: dcb_B@AgSi, dcb_P@AgSi, and dcb_N@AgSi exhibited 28.400, 135.103, and 147.446 kcal/mol, respectively. Meanwhile, dcb_S@AgSi displayed an adsorption energy of -142.344 kcal/mol. Furthermore, analyzing the results using QTAIM and NCI revealed the presence of non-covalent interactions, as well as partial and covalent interactions. This study sheds light on the promising therapeutic potential of B, N, P, and S co-doped Ag-functionalized silicene nano systems as efficient nano-drug delivery agents for dacarbazine (DCB). The insights gained from this research could pave the way for the development of advanced drug delivery systems with enhanced sensitivity and stability.

The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over the years. To address this adverse effect, there is a critical need for a smart and targeted drug delivery system (Nano carrier) that can effectively deliver the drug to the tumor site while minimizing side effects for the patient. In this study, we employed density functional theory computations at (DFT)/ωB97XD/6–311++G (d, p) level of theory to evaluate the adsorption properties of functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, and OH@BGP, for the delivery of the HU anticancer drug. The electronic properties analysis revealed that COOH@BGP/HXU (M2) exhibited the most favorable reactivity with an energy gap value of 5.3756 eV, making it the most reactive surface compared to other complexes investigated. Moreover, a comprehensive natural bond orbital analysis was conducted to investigate hyper-conjugative effects, hybridization, charge transfer, and H-bonding interactions within the systems studied. The results confirmed the following trend: HXU-COOH@BGP (M2) > HXU-OH@BGP (K2) > HXU-NH2@BGP (Q2). Additionally, topological analysis (QTAIM) and Non-covalent interaction (NCI) analysis were performed to ascertain the interaction forces at play. The results strongly support the significant electrostatic force of interaction in the M2 complex, suggesting the presence of hydrogen bond interactions that facilitate the doped surface's ability to bind with HXU and enhance the smooth delivery of the investigated drug. Furthermore, the adsorption studies revealed negative adsorption energy values, indicating favorable adsorption. Among all the analyzed complexes, M2 nanocarrier demonstrated the most suitable characteristics for the delivery of the HXU anticancer drug. These findings hold promise for the development of an efficient and targeted drug delivery system that could potentially mitigate the toxicity associated with HU and enhance cancer treatment outcomes.''

With increasing incidences of antifungal resistance, biofilm formation, and its predilection for vulnerable populations, Candida albicans have been reported to cause a wide range of infections, from superficial skin irritations to life-threatening systemic diseases. Therefore, understanding and addressing the infections associated with Candida albicans has become an urgent imperative in the realm of global healthcare. As a result, this study employed DFT calculations at the DFT/ωB97XD/6–311++G (2d, 2p) level to optimize the geometric properties of two compounds: (Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide (4-FBC) and (Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC). Significantly, employing spectral analysis techniques such as FT-IR and NMR, the compounds were characterized and identified. Additionally, the compounds (4-FBC and 2-FBC) exhibited comparable reactivity and stability, with more promising reactivity potential in water than in the gas phase. The analysis of Molecular Electrostatic Potential (MESP) and the density of States (DOS) shed light on the electrical characteristics and intermolecular interactions occurring during chemical processes. Furthermore, the natural bond orbital (NBO) analysis provided insights into second-order perturbation energies and the presence of intense intermolecular interactions, as evident in the order of their increasing concentrated intermolecular interaction as thus: 4-FBC_gas (668.34 kcal/mol) > 4-FBC _water (563.98 kcal/mol) and 2-FBC _gas (978.64 Kcal/mol) > 2-FBC_water (696.46 Kcal/mol). The pharmacokinetics study indicated favorable intestinal absorption, low distribution, and cytotoxicity profiles, although 4-FBC required further optimization due to slower clearance, potential enzyme interactions, and immunotoxicity concerns. In addition, molecular docking analysis revealed robust binding affinities and the presence of significant conventional hydrogen bonds. The optimal binding positions (best pose) for the 4-FBC and 2-FBC complexes were determined to have binding affinities of -8.7, -8.4, -8.3 kcal/mol, and -8.6, -8.5, -8.3 kcal/mol, respectively, when interacting with 4YDE, 3DRA, and 1EAG. These findings provide strong evidence supporting the potential pharmacological suitability of 4-FBC and 2-FBC compounds as effective choices for inhibiting and treating Candida albicans.

In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of −38.76 kcal/mol, −39.39 kcal/mol, and −39.37 kcal/mol for FLU@Cu–Al12N12, FLU@Ni–Al12N12, and FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 > FLU@Zn–Al12N12, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12), particularly Al12N12@Cu, for biosensor applications.

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving tissue repair and pathogen elimination, contributing to the restoration of homeostasis at affected sites. Hence, this study presents a comprehensive analysis addressing diverse aspects associated with this phenomenon. The investigation encompasses the synthesis, spectral characterizations (FT-IR, 1H NMR, and 13C NMR), and molecular modeling of p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), a potent agent in promoting inflammation. To explore the reactivity, bonding nature, and spectroscopy, as well as perform molecular docking for in-silico biological evaluation, density functional theory (DFT) utilizing the def2svp/B3LYP-D3BJ method was employed. The results reveal significant biological activity of the tested compound in relation to anti-inflammatory proteins, specifically 6JD8, 5TKB, and 4CYF. Notably, upon interaction between PPHF and 6JD8, a binding affinity of −4.5 kcal/mol was observed. Likewise, the interaction with 5TKB demonstrated an affinity of −7.8 kcal/mol. Furthermore, a bonding affinity of −8.1 kcal/mol was observed for the interaction with 4CYF. Importantly, these values closely correspond to those obtained from the interaction between the proteins and the standard drug ibuprofen (IBF), which exhibited binding affinities of −5.9 kcal/mol, −7.0 kcal/mol, and −6.1 kcal/mol, respectively. Thus, these results provide compelling evidence affirming the tremendous potential of p-phenylenediamine-phenylhydrazine-formaldehyde (PPHF) as a highly promising anti-inflammatory agent, owing to the presence of nitrogen—a heteroatom within the compound.

This study is aimed at investigating the potential of transition metals (Cu, Ag, Au) doped gallium nitride nanotubes (GaNNTs) as sensor materials for the enhanced detection of hexabromodiphenyl ether (HBDE) an emerging organic pollutant that has been linked to several health problems, including developmental and neurological disorders, hormonal imbalances, and cancer. Using the density functional theory (DFT) method at the B3LYP-D3(BJ)/def2SVP level of theory, the potential of pristine and metal (Ag, Au, and Cu) doped gallium nitride (GaNNT) nanotube to sense and detect HBDE was evaluated. The interaction of HBDE on the surface was evaluated at two sites, the bromine (Br) and oxygen (O) sites to evaluate the best conformation adsorption. The results showed that the Br site was the preferred sites of adsorption with binding energies of −43.926 kcal/mol, −43.926 kcal/mol, −43.926 kcal/mol and −31.376 kcal/mol for HBDE_Br_Ag@GaNNT, HBDE_Br_Au@GaNNT, HBDE_Br_Cu@GaNNT and HBDE_Br_@GaNNT respectively. The mechanism of surface adsorption was found to be chemisorption and doping of GaNNT surface with metals was found to enhance the conductivity and sensitivity of the surface towards the adsorbent. The result of the thermodynamic assay also affirmed the spontaneous and favorable nature of the surface and adsorbent. Overall, the various analysis considered so far, points that pristine and metal functionalized GaNNT could be used as potential materials to sense HBDE.

Density functional theory (DFT) computing was used in this study to examine the feasibility for detecting the interaction of nitrogen (Ochra@AlN...N), oxygen (Ochra@AlN...O), and chlorine (Ochra@AlN...Cl) with the surface of an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach was heavily utilised in the computations of the quantum electronic structural characteristics, interaction energies, and sensing parameters. Fascinatingly, the results showed that Ochra@AlN...O, with a value of 2.04 eV, possessed a higher energy gap, making it the most stable among the spatial orientations. Meanwhile, Ochra@AlN...Cl had the lowest energy gap of 1.55 eV, making it the least stable and more reactive compound. More so, the natural bond analysis (NBO) analysis indicated that Ochra@AlN...O has the highest energy of perturbation among adsorption atoms. However, a decrement was observed in the energy value for Ochra@AlN...Cl, Ochra@AlN...N, and Ochra@AlN...O with energy values of 1.55, 1.82, and 2.04 eV, respectively, compared to the energy gap value of 2.37 eV of the Al12N12 nanocluster. Also, the adsorption study showed that Ochra@AlN...O interaction had the greatest negative adsorption energy of -2.466 eV and thus, possesses the fastest recovery time of 3.3E-158 s. The recovery time for Ochra@AlN...N was 1.6E-156 s, and the least responsive was Ochra@AlN...Cl with a recovery time of 1.94E-86. Ochra@AlN...Cl indicated the fastest response with a time of 1.616 s, followed by 1.757 s for Ochra@AlN...N, and the least responsive was Ochra@AlN...O with 1.881 s. Thus, it can be inferred that Ochra@AlN...O is the most preferred spatial orientation and interaction site of ochratoxin upon interaction with the AlN surface due to its high adsorption energy, stability, perturbation energy, and recovery time. Using the aforementioned method, this study provides valuable insights into the interactions of Ochra with the AlN surface and its potential as a sensing material.

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping of AsH3 gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum into the QD surface enhanced the adsorption process of AsH3 gas onto KdecQD and AldecQD surfaces with a comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surfaces.

Experimental and theoretical investigation of the anti-hypertensive activity of novel 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide (MBPNPP) was carried out. The experimental approach followed the dietary induction of spontaneously hypertensive adult male Wistar rats (SHRs) using 66% w/v d-fructose and the angiotensin I-converting enzyme (ACE) inhibitory activity assay while the theoretical study was achieved using DFT calculations and molecular docking against hypertension responsive proteins. The Becke-3-Paramater-Lee-Yang-Parr (B3LYP) functional/6–311G++(d,p) basis set was adopted. The molecular electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and other chemical reactivity parameters were evaluated to bring to light, the reactivity and stabilization mechanisms of MBPNPP. The highest daily oral dose of MBPNPP (10 mg/kg) significantly prevented increase in systolic blood pressure (SBP) comparable to positive and normal control groups receiving captopril (10 mg/kg/day) and distilled water (5 ml/kg) ad libitum respectively from 167.23 (negative control) to 124.50 and 120.17 (positive control). Molecular simulation was also carried out with target proteins; 2ydm, 2 × 8Y, and 3ZQZ, and the theoretical data expresses a much plausible therapeutic significance towards the control of hypertension. The frontier orbital energy gap of 3.066 eV was an indicator that the charge transfer interaction occurred within the molecule and indicates high chemical reactivity. Relative to the reference drug, Spironolactone, the compound under study showed a significant binding affinity of -9.0 kcal/mol, -8.3 kcal/mol, and -7.9 kcal/mol with the target proteins and better protein-ligand hydrogen bond interactions. The data gathered from the experimental and theoretical analysis including the docking scores showed excellent anti-hypertensive activity by MBPNPP.

Toxicity in drug includes target toxicity, immune hypersensitivity and off target toxicity. Recently, advances in nanotechnology in the areas of drug delivery have help reduce toxicity and enhance drug solubility and deliver drugs to target sites more efficiently. In this study, we present a novel heteroatom functionalized quantum dot (QD-NBC and QD-NBS) as an effective drug delivery system for isoniazid. The said QD has been computationally modeled to assess its effectiveness in delivering isoniazid to desired target. Density functional theory (DFT) calculations were performed on the QD at the B3LYP/6−311+G(d, p) level to assess its stability through the natural bond orbital (NBO) calculations, and frontier molecular orbital (FMO) before and after interaction with isoniazid drug to understand any change in molecular behavior of the surface. Appropriate intermolecular interactions between the QD and the drug were computed through the Quantum theory of atoms in molecules (QTAIM) and Non-covalent interaction to assess the various binding mechanism and possible interactions resulting to the effective delivery of the drug target. To understand and accurately appraise the binding energy of adsorption, DFT calculations were performed with different functionals (B3LYP, CAM-B3LYP, PBEPBE, GD3BJ & WB97XD/6−311+G (d, p)). The results from DFT calculations point the functionalized QDs to be stable with appreciable energy gap suitable for delivery purposes. The adsorption energy of the drug target with the QD is in the range of −24.73 to 33.75 kcal/mol which indicates substantial interaction of the drug with the QD surface. This absorption energy is comparable with several reported literature and thus prompt the suitability of the surface for isoniazid delivery.

The extraction, isolation as well as theoretical investigation of Cumcuma Xanthoriz (cxz) molecule was evaluated to ascertain the physicochemical properties (pc) of the investigated compound. The plant extracts were isolated and characterized using NMR, FT-IR and UV-Vis Spectroscopy study. Pre-geometry characterization as well as theoretical analysis were performed within the frame of density functional theory (DFT) at B3LYP/6-311++ G (d,p) level of theory. Global descriptors were calculated at the same level of theory to ascertain the molecular stability, chemical reactivity of the investigated molecules. Stabilization studies was conducted to properly evaluate the stability of the complex and as such, the result obtained divulged that the charge delocalization from sigma (σ) to anti-sigma (σ*) molecular orbital contributed chiefly to the molecular stability of the studied compound. The calculated UV-Vis spectroscopy study reveal that all absorption spectrum occurred at the visible region (400nm-700nm) which correlate with the experimental ʎmax obtained. Excitation of CXZ was observed to emanate from π→π*electronic transition. Result from the topology and admet properties explicates that CXZ molecule exhibited good ADMET properties and therefore suggests its suitability as potential plant based drug.

In this paper, using the density functional theory (DFT) at the B3LYP/6-311++G (d, p) level of theory, the effectiveness and abilities of Mg12O12 doped with B, N, P and S as adsorbents: Mg12O11S, Mg12O11N, Mg12O11P, and Mg12O11B for HF gas was investigated using the frontier molecular orbital, natural bond orbital, density of state, adsorption energy and topology analysis. From our results for adsorption energies, all calculated Eads for various modifications are negative which is an indication of the surfaces potential to adsorbed HF gas molecule. Nonetheless, the highest Eads was observed at HF-Mg12O11S with -42.06 kJ/mol while the lowest was observed at HF-Mg12O12 with Eads of -8.78 kJ/mol. The total density of state (DOS) analysis also shows that, the doping of heteroatoms on Mg12O12 surface decreases the HOMO, LUMO band gap, and therefore, has a significant influence on the electronic properties of the surfaces. Also, Mg12O11S was observed with the highest adsorption energy of -42.06 kj/mol compared to other surfaces. The Mg12O11S adsorption potentials are supported by other findings. Therefore, Mg12O11S shows considerably more potential than others for the adsorption of HF molecule.

Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at the spectroscopic properties, density functional theory (DFT) calculations, and molecular docking of the chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) in order to see if it can be used as a chemotherapeutic medication for the treatment of castration-resistant prostate cancer(CRPC). The frontier molecular orbitals (FMO), Fukui reactivity functions, non-linear optics (NLO), and natural bond orbitals (NBO) were investigated further using DFT at the 6–311++G (d, p) with five different functional (B3LYP, B3PW91, ɷB97XD, PBEPBE, and M06–2X) for the investigation of the studied molecular structural properties. The experimental and theoretical vibration analysis of the synthesized molecule employing DFT investigations in different solvents at B3PW91/6–311++G (d, p) were found to be in good agreement. The docking results with three different proteins (4XVE, 1XF0, 5Y8Y) with PMMA showed good binding affinities when compared to the standard drug (Darolutamide) (DLA). The molecular docking results indicated that PMMA have an excellent chemotherapeutic potential for the treatment of CRPC.

Nanomaterials have attracted great interest in recent years due to their unique surface properties. The high surface to volume ratio of these materials has significant implications with respect to energy storage. Hydrogen adsorption on modified nanocages: C12N12, C12P12 and C12Si12 are investigated by density functional theory (DFT) calculations at the ωB97X-D/6-311+G (d,p) level of theory. The findings of the surface analysis and the examination of the natural bond orbitals showed that charge transfer occurred throughout the adsorption process. From the ELF analysis, the electron shared between C12P12 and C12Si12 and the chemical bond formed with the hydrogen molecule infers chemisorption which is consistent with the adsorption energy. C12N12 showed molecular physisorption with an Eads of -0.99 eV, whereas C12P12 and C12Si12 showed chemisorption behavior, the molecular adsorption energy of -2.50 eV was obtained for C12P12 and is observed to be the highest. Therefore, in contrast to other materials, C12P12 is ideal for the storage and adsorption of hydrogen molecules. The negative value for Eads depicts that adsorption of the said molecule is thermodynamically favorable. Furthermore, from the analysis of the NCI the nature of interaction is associated to Vdw and confirms excellent interaction between hydrogen molecule and the adsorbent surfaces.

This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and determine their suitability for the formulation of the drugs for the treatment of sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly referred to as sleeping sickness. The synthesized azo dyes have been spectroscopically analyzed using UV–vis and FT-IR techniques along with detailed functional groups comparison through vibrational assignment. All theoretical computation was carried out within the framework of density functional theory (DFT) at the B3LYP/ 6–311++G(d) method and molecular properties such as frontier molecular orbital (FMO), natural bond orbital (NBO), nonlinear optics (NLO), condensed fukui function, and Total density of state (TDOS) have been evaluated. The results of the HOMO-LUMO energy analysis indicate that CMP4 possesses the largest energy gap of 3.327 eV compared to the rest of the compounds and has the highest stability. For the NBO analysis, CMP1 showed its highest stabilization energy with of 1243.14 kcal/mol, CMP2 at 47,120.45 kcal/mol, CMP3 at 694.91 kcal/mol, and CMP4 at 9471.63 kcal/mol. NLO shows CMP2 with the highest dipole moment of 10.59D and CMP1 with the lowest dipole moment of 2.5435D. All ligands exhibited higher binding affinities with 3ick and 5qq5 which suggest formation of stable complex with this protein compared to the standard drug. Therefore, molecular electronic structure and molecular docking investigation indicates that the azo compounds have unique reactivity and bioactivity towards vector-borne parasitic disease caused by Trypanosoma cruzi.