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The scientific community needs to conduct research on novel electrodes for portable energy storage (PES) devices like supercapacitors (S-Cs) and lithium-ion batteries (Li-ion-Bs) to overcome energy crises, especially in rural areas where no electrical poles are available. Herein, the nanostructured MoS 2 and ZnS-MoS 2 E-Ms consisting of nanoparticles/rods/sheets (N-Ps-Rs-Ss) are deposited on hierarchical nickel foam by a homemade chemical vapor deposition (H-M CVD) route. The X-ray diffraction patterns confirm the formation of polycrystalline films growing along various orientations, whereas the field-emission scanning electron microscope analysis confirms the formation of N-Ps-Rs-Ss. The change in structural and microstructural parameters indicates the existence of defects improving the energy storage ability of the deposited ZnS-MoS 2 @Ni-F electrodes. The specific capacitances of MoS 2 @Ni-F and ZnS-MoS 2 @Ni-F electrodes are found to be 1763 and 3565 F/g at 0.5 mV/s and 1451 and 3032 F/g at 1 A/g, respectively. The growing behavior of impedance graphs indicates their capacitive nature; however, the shifting of impedance curves toward y -axis indicates that the increasing diffusion rates due to the formation of nanostructures of ZnS-MoS 2 results in low impedance. An excellent energy storage performance, minimum capacity fading, and improved electrical conductivity of the deposited E-Ms are due to the combined contributions of the electrical double layer and pseudocapacitor nature, which is again confirmed by theoretical Dunn's model. The absence of charge transfer resistance and good capacitance retention (95%) even after 10,000 cycles indicates that the deposited E-Ms are better for PES devices like S-Cs and Li-ion-Bs than MoS 2 E-Ms. The assembled asymmetric supercapacitor device exhibited the maximum specific capacitance = 996 F/g, energy density = 354-285 W h/kg, power density = 2400-24,000 W/kg, capacitance retention = 95% and Coulombic efficiency = 100% even after a long charging-discharging of 10,000 cycles., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

In this study, pure nickel oxide (NiO), manganese ferrite (MnFe 2 O 4 or MFO), and binary nickel oxide/manganese ferrite (NiO/MFO1-4) nanocomposites (NCs) were synthesized using the Sol-Gel method. A comprehensive investigation into their photoluminescence, structural, morphological, magnetic, optical, and photocatalytic properties was conducted. Raman analysis, UV-Vis spectroscopy, Fourier-transform infrared spectroscopy, scanning electron microscopy, and X-ray diffraction techniques were used to characterize the materials. The synthesized samples exhibited superparamagnetic behavior, as revealed by our analysis of their magnetic properties. A lower recombination rate was shown by the photoluminescence analysis, which is helpful for raising photocatalytic activity. The photocatalytic activity was evaluated for the degradation of Cresol Red (CR) dye. 91.6% of CR dye was degraded by NiO/MFO-4 nanocomposite, and the NC dosage as well as solution pH affected the photocatalytic performance significantly. In four sequential photocatalytic cycles, the magnetically separable NCs were stable and recyclable. The enhanced photocatalytic activity and magnetic separability revealed the potential application of NiO/MFO-4 as an efficient photocatalyst for the removal of dyes from industrial wastewater under solar light irradiation., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Herein, we present a detailed comparative study of the structural, elastic, electronic, and magnetic properties of a series of new halide perovskite AgCrX 3 (X: F, Cl, Br, I) crystal structures using density functional theory, mean-field theory (MFT), and quantum Monte Carlo (MC) simulations. As demonstrated by the negative formation energy and Born-Huang stability criteria, the suggested perovskite compounds show potential stability in the cubic crystal structure. The materials are ductile because the Pugh's ratio is greater than 1.75, and the Cauchy pressure (C 12 -C 44 ) is positive. The ground state magnetic moments of the compound were calculated as 3.70, 3.91, 3.92, and 3.91 μ B for AgCrF 3 , AgCrCl 3 , AgCrBr 3 , and AgCrI 3 , respectively. The GGA + SOC computed spin-polarized electronic structures reveal ferromagnetism and confirm the metallic character in all of these compounds under consideration. These characteristics are robust under a ±3% strained lattice constant. Using relativistic pseudopotentials, the total energy is calculated, which yields that the single ion anisotropy is 0.004 meV and the z -axis is the hard-axis in the series of AgCrX 3 (X: F, Cl, Br, and I) compounds. Further, to explore room-temperature intrinsic ferromagnetism, we considered ferromagnetic and antiferromagnetic interactions of the magnetic ions in the compounds by considering a supercell with 2 × 2 × 2 dimensions. The transition temperature is estimated by two models, namely, MFT and MC simulations. The calculated Curie temperatures using MC simulations are 518.35, 624.30, 517.94, and 497.28 K, with ±5% error for AgCrF 3 , AgCrCl 3 , AgCrBr 3 , and AgCrI 3 compounds, respectively. Our results suggest that halide perovskite AgCrX 3 compounds are promising materials for spintronic nanodevices at room temperature and provide new recommendations. For the first time, we report results for novel halide perovskite compounds based on Ag and Cr atoms., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Helicobacter pylori infection is widespread in 50% of the world's population and is associated with gastric ulcers and related disorders that ultimately culminate in gastric cancer. Levofloxacin-based, or clarithromycin-based, triple therapy is frequently used to inhibit the bacterial urease enzyme for the eradication of H. pylori . A comprehensive investigation based on the urease inhibitory profiles of antibiotics and their computational implications is lacking in the scientific literature. The present study was aimed specifically to determine the antiurease activities within the realms of cephalosporins and fluoroquinolones by in vitro methods supported with in silico investigations. The results demonstrate the jack bean urease inhibitory activity of cephalosporins, wherein cefadroxil, cefpodoxime, cefotaxime, and cefaclor displayed inhibitions (IC 50 21.35 ± 0.64 to 62.86 ± 0.78 μM) compared with the standard thiourea (IC 50 21.25 ± 0.15 μM). Among fluoroquinolones, levofloxacin, ofloxacin, and gemifloxacin (IC 50 7.24 ± 0.29 to 16.53 ± 0.85 μM) unveiled remarkable inhibitory profiles. Levofloxacin and ofloxacin exhibited competitive inhibition against the said enzyme. Ciprofloxacin and moxifloxacin displayed weak urease inhibitions. During molecular docking studies, Asp362, Gly279, Arg338, Asn168, Asp223, Gln364, and Met366 were involved in hydrogen bonding in fluoroquinolones, and hydrogen bonding was established with Arg338, His248, Asn168 residues, and metal Ni601 and Ni602 of the enzyme. MD simulations and MMPBSA results demonstrated the existence of significant protein-ligand binding. Overall, these results warrant further investigations into the significance of these active molecules in relation to their inhibitory potential against the targeted urease enzyme., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

The current research focuses on the green synthesis of silver nanoparticles (AgNPs) using a polar extract of taro corms and the evaluation of its antioxidant properties and wound-healing applications. Taro corm extract (100 mL) was treated with a 5 mM AgNO 3 solution (100 mL) at room temperature for the formation of AgNPs, and a color change was observed. The surface plasmon resonance (SPR) peaks in their UV-visible spectra appeared at a range of 438-445 nm. Fourier transform infrared, scanning electron microscopy, energy-dispersive X-ray, dynamic light scattering, and X-ray diffraction were used for the characterization of the taro corms extract-mediated AgNPs (TCE-AgNPs). The synthesized AgNPs were crystalline and spherical, with an average size of 244.9-272.2 nm with a polydispersity index of 0.530 and zeta potential of -18.8 mV, respectively. The antibacterial potential of TCE-AgNPs was tested, and the inhibition zones detected against Cronobacter sakazakii , Pseudomonas aeruginosa , Listeria monocytogenes , and Enterococcus faecalis were 28, 26, 18, and 13 mm, respectively. Furthermore, the antioxidant activity of TCE-AgNPs showed significant radical-scavenging activity compared to the standard used. Collagen content data collected from regenerated tissue and higher collagen content indicated rapid wound healing compared to others, which was seen in a group treated with TCE-AgNP film bandages., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Ab initio calculations were performed to determine the sensing behavior of g-C 3 N 4 and Li metal-doped g-C 3 N 4 (Li/g-C 3 N 4 ) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies ( E int ) illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions. The presence of electrostatic forces in some complexes is also observed. The observed trend of E int in g-C 3 N 4 complexes was BA > TAA > AA > TBA, while in Li/g-C 3 N 4 , the trend was BA > AA > TBA > TAA. The electronic properties were studied by frontier molecular orbital (FMO) and natural bond orbital analyses. According to FMO, lithium metal doping greatly enhanced the conductivity of the complexes by generating new HOMOs near the Fermi level. A significant amount of charge transfer was also observed in complexes, reflecting the increase in charge conductivity. NCI and QTAIM analyses evidenced the presence of significant noncovalent dispersion and electrostatic forces in Li/g-C 3 N 4 and respective complexes. Charge decomposition analysis gave an idea of the transfer of charge density between quantum dots and analytes. Finally, TD-DFT explained the optical behavior of the reported complexes. The findings of this study suggested that both bare g-C 3 N 4 and Li/g-C 3 N 4 can effectively be used as atmospheric sensors having excellent adsorbing properties toward toxic analytes., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Natural product-derived molecules exhibit potential as anticancer agents. Trilliumoside A, a new steroidal saponin, was obtained from rhizomes of Trillium govanianum , and its anticancer activity was investigated in the presented study. Trilliumoside A was investigated in a panel of cell lines, and it exhibited promising cytotoxic activity on the A549 cells (human lung cancer cells) with an IC 50 of 1.83 μM. The mechanism of cell death induced by Trilliumoside A in A549 cells and its anticancer potential in murine tumor models (EAC and EAT) were presented in the current research. Trilliumoside A was found to induce apoptosis in A549 cells by increasing the expression of various apoptotic proteins, such as Bax, Puma, cytochrome C, cleaved PARP, and cleaved caspase 3. Additionally, Trilliumoside A regulates the expression of p53, CDK2, and Cyclin A by decreasing the mitochondrial membrane potential, elevating reactive oxygen species, and stopping the growth of A549 cells in the synthesis phase (S) of the cell cycle. Trilliumoside A showed a considerable reduction in the tumor volume, the amount of ascitic fluid, and the total cell number without affecting the body weight of animals. Our results demonstrate that Trilliumoside A inhibits the proliferation of human lung cancer cells by inducing DNA damage, arresting the cell cycle, and activating the mitochondrial signaling pathway. The study demonstrated the potential of Trilliumoside A as a potential anticancer agent., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially based on the position and nature of the substituent. In general, electron-donating groups cause red shifts compared to the parent compound. Any electron-withdrawing group, on the other hand, would generate a blue shift. Furthermore, the steric effect at some positions is accountable for the loss of planarity and, as a response, a decrease in electronic conjugation within the molecule, which in most cases result in blue shifts in maximum absorption. The purpose of this research is to investigate the influence of substitution at the seven-membered ring of the DHA/VHF system on the absorption spectra and nonlinear optical characteristics of dihydroazulene photoswitches. UV-vis spectra and hyperpolarizability are determined since a prospective photoswitch should have a minimum overlap of absorption spectra from both isomers. Furthermore, the differential in hyperpolarizability between DHA and VHF is critical for practical applications., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

We report the determination of the absolute configuration of a diterpenoid, namely, ballonigrin lactone A (BLA), by comparison of the computed optical rotations, [α] D , of its two diastereomers using density functional theory (DFT) calculations to the experimental [α] D value of +22.4. One of the diastereomers having configurations 4S, 5R, 6S, 10S, 15S was named "α-BLA," and the other one with configuration 4S, 5R, 6S, 10S, 15R was called "β-BLA". Six conformers for each diastereomer (α-BLA and β-BLA) of BLA were identified through their conformational analysis. [α] D values of these six conformations for each diastereomer were calculated using DFT at the mPW1PW91/6-311G(d,p)/SMD Chloroform level of theory, leading to the conformationally averaged [α] D values of -96.8 for α-BLA and +65.1 for β-BLA. Thus, it was found that the experimental [α] D value of +22.4 was of 4S, 5R, 6S, 10S, 15R, i.e., β-BLA. Experimental and computed nuclear magnetic resonance (NMR) data were also compared, and this comparison was in accordance with the conclusion drawn from the comparison of [α] D values. Finally, the results were augmented with the calculation of the DP4 analysis, and the probability obtained also endorsed our earlier calculations., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

The present study demonstrates the hydrothermal synthesis of SnO 2 quantum dots (QDs) doped with different concentrations (2, 4 wt %) of magnesium (Mg) and a fixed amount of chitosan (CS). The obtained samples were investigated through a number of characterizations for optical analysis, elemental composition, crystal structure, functional group presence, interlayer spacing, and surface morphology. The XRD spectrum revealed the tetragonal structure of SnO 2 with no significant variations occurring upon the addition of CS and Mg. The crystallite size of QDs was reduced by incorporation of dopants. The optical absorption spectra revealed a red shift, assigned to the reduction of the band gap energy upon doping. TEM analysis proved that the few nanorod-like structures of CS overlapped with SnO 2 QDs, and agglomeration was observed upon Mg doping. The incorporation of dopants little enhanced the d -spacing of SnO 2 QDs. Moreover, the synthesized nanocatalyst was utilized to calculate the degradation percentage of methylene blue (MB) dye. Afterward, a comparative analysis of catalytic activity, photocatalytic activity, and sonophotocatalytic activity was carried out. Notably, 4% Mg/CS-doped QDs showed maximum sonophotocatalytic degradation of MB in basic medium compared to other activities. Lastly, the prepared nanocatalyst was found to be efficient for dye degradation in any environment and inexpensive., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

In this study, cadmium sulfide (CdS) quantum dots (QDs) and barium (Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal technique. The basic purpose of this work is to degrade methylene blue (MB) dye and evaluate density functional theory (DFT). The synthesized samples were characterized through X-ray powder diffraction (XRD), selected area electron diffraction (SAED), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), high-resolution transmission electron microscopy (HR-TEM), UV-vis spectrophotometer, PL, and density functional theory (DFT). The XRD (structural analysis) confirmed that the hexagonal crystal structure and crystallinity increased upon doping. Selected area electron diffraction (SAED) analysis confirmed the polycrystalline nature of the prepared QDs. The functional groups have been investigated using FTIR analysis. The surface and structural morphologies of the synthesized specimen have been investigated by applying TEM and FE-SEM, and it was found to exhibit the topology of QDs. In addition, optical characteristics have been investigated via UV-vis absorption spectroscopy, which exhibited a bathochromic shift (red shift) as a consequence of the reduction of the band-gap energy upon doping from 2.56 to 2.38 eV. PL analysis was used to observe the electron-hole recombination rate. Moreover, the electronic and optical properties of Ba-doped CdS were further explored using density functional theory. Pristine and Ba-doped QDs exhibit sufficient catalytic activity (CA) against the MB dye in all media as 62.59, 70.15, and 72.74% in neutral, basic, and acidic solutions, respectively., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

This study examined the catalytic and bactericidal properties of polymer-doped copper oxide (CuO). For this purpose, a facile co-precipitation method was used to synthesize CuO nanostructures doped with CS-g-PAA. Various concentrations (2, 4, and 6%) of dopants were systematically incorporated into a fixed amount of CuO. The prepared samples were analyzed by different optical, structural, and morphological characterizations. Field emission scanning electron microscopy and transmission electron microscopy micrographs indicated that doping transformed CuO's agglomerated rod-like surface morphology to form nanoflakes. UV-vis spectroscopy revealed that the optical spectra of the samples exhibit a redshift after doping, leading to a decrease in band gap energy from 3.3 to 2.5 eV. The purpose of the study was to test the catalytic activity of pristine and CS-g-PAA doped CuO for the degradation of methylene blue in acidic, basic, and neutral conditions using NaBH 4 as a reducing agent in an aqueous medium. Furthermore, antibacterial activity was evaluated against Gram-positive and Gram-negative bacteria, namely, Staphylococcus aureus ( S. aureus ) and Escherichia coli ( E. coli ). Overall, enhanced bactericidal performance was observed upon doping CS-g-PAA into CuO, i.e., 4.25-6.15 and 4.40-8.15 mm against S. aureus and 1.35-4.20 and 2.25-5.25 mm against E. coli at the lowest and highest doses, respectively. The relevant catalytic and bactericidal action mechanisms of samples are also proposed in the study. Moreover, in silico molecular docking studies illustrated the role of these prepared nanomaterials as possible inhibitors of FabH and FabI enzymes of the fatty acid biosynthetic pathway., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

The removal of hazardous pollutants from water is becoming an increasingly interesting topic of research considering their impact on the environment and the ecosystem. This work was carried out to synthesize graphitic carbon nitride (g-C 3 N 4 ) and starch-doped magnesium hydroxide (g-C 3 N 4 /St-Mg(OH) 2 ) nanostructures via a facile co-precipitation process. The focus of this study is to treat polluted water and bactericidal behavior with a ternary system (doping-dependent Mg(OH) 2 ). Different concentrations (2 and 4 wt %) of g-C 3 N 4 were doped in a fixed amount of starch and Mg(OH) 2 to degrade methylene blue dye from an aqueous solution with bactericidal potential against Escherichia coli ( E. coli ) and Staphylococcus aureus ( S. aureus ) pathogens. The textural structures, morphological evolutions, and optical characteristics of the as-prepared samples were analyzed using advanced characterization techniques. X-ray diffraction confirmed the hexagonal phase of Mg(OH) 2 with improved crystallinity upon doping. Fourier transform infrared spectroscopy revealed Mg(OH) 2 stretching vibrations and other functional groups. UV-visible spectroscopy exhibited a red shift (bathochromic effect) in absorption spectra representing the decrease in energy band gap ( E g ). Photoluminescence patterns were recorded to study recombination of charge carriers (e - and h + ). A significant enhancement in photodegradation efficiency (97.62%) and efficient bactericidal actions against E. coli (14.10 mm inhibition zone) and S. aureus (7.45 mm inhibition zone) were observed for higher doped specimen 4% g-C 3 N 4 /St-Mg(OH) 2., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

Nb/starch-doped ZnO quantum dots (QDs) were prepared by a coprecipitation route. A fixed quantity of starch (st) and different concentrations (2 and 4%) of niobium (Nb) were doped in a ZnO lattice. To gain a better understanding of synthesized nanostructures, a systematic study was carried out utilizing several characterization methods. The goal of this research was to undertake methylene blue (MB) dye degradation with a synthetic material and also study its antibacterial properties. The phase structure, morphology, functional groups, optical properties, and elemental compositions of synthesized samples were investigated. Our study showed that ZnO QDs enhanced photocatalytic activity (PCA), resulting in effective MB degradation, in addition to showing good antimicrobial activity against Gram-negative relative to Gram-positive bacteria. Molecular docking study findings were in good agreement with the observed in vitro bactericidal potential and suggested ZnO, st-ZnO, and Nb/st-ZnO as possible inhibitors against dihydrofolate reductase (DHFR E. coli ) and DNA gyrase E. coli ., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

This research work intends to evaluate the photoactivity of calcium oxide (CaO) nanorods (NRs) doped with cellulose nanocrystals (CNCs) and cerium (Ce). CNC-doped CaO and Ce/CNC codoped CaO were synthesized via the sol-gel technique. Structural, optical, morphological, physiochemical, phase constitution, and functional group evaluations were performed. The photodegradation of the prepared nanostructures was analyzed by observing photodegradation of a mixture of methylene blue and ciprofloxacin dye under light irradiation. The photocatalytic activity of the dye was drastically enhanced upon codoping in CaO. For both Escherichia coli and Staphylococcus aureus , statistically significant inhibitory zones ( p < 0.05) were achieved in the case of CNCs and pristine and codoped CaO. Furthermore, in silico molecular docking studies (MDS) were accomplished against DNA gyrase from nucleic acid biosynthesis and enoyl-[acyl-carrier-protein] reductase (FabI) from the fatty acid biosynthetic pathway to rationalize the possible mechanism behind these antibacterial activities., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

During thermal radiation treatments, heat therapies, and examination procedures like scans and X-rays, the cylindrical blood vessels may get stretched; meanwhile, the blood flow through those blood vessels may get affected due to temperature variations around them. To overcome this issue, this work was framed to explore the impact of heat transmission in a Carreau fluid flow (CFF) through a stretching cylinder in terms of the nonlinear stretching rate and irregular heat source/sink. Temperature-dependent thermal conductivity and thermal radiation are taken into consideration in this study. To tranform complicated partial differential equations into ordinary differential equations, appropriate similarity variables are used. For a limited set of instances, the derived series solutions are compared to previously published results. For linear and nonlinear stretching rates, graphs and tables are used to examine the influence of an irregular heat source/sink on fluid movement and heat transfer. The research outcomes demonstrate that the heat source and nonlinear stretching rate cause a disruption in the temperature distribution in the fluid region, which can alter the blood flow through the vessels. In all conditions except for the heat in an internal heat sink, the nonlinear stretching situation improves the velocity and heat profile. Furthermore, with the increase in the values of the Weissenberg number, the temperature profile shows opposing features in a shear-thickening fluid and shear-thinning fluid. For the former n > 1, the blood fluidity gets affected, restricting the free movement of blood. For the latter, n < 1, the phenomenon is reversed. Other industrial applications of this work are wire coating, plastic coverings, paper fabrication, fiber whirling, etc. In all of those processes, the fluid flow is manipulated by thermal conditions., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

In this research, CuO nanostructures doped with Ag and cellulose nanocrystals (CNC) were synthesized using a facile coprecipitation technique. In this work, we doped Ag into fixed quantities of CNC and CuO to improve the photocatalytic, catalytic, and antibacterial activity. It was noted that catalytic activity increased upon doping, which was attributed to the formation of nanorods and a pH effect, while the reverse trend was observed in photocatalytic activity. The addition of Ag and CNC dopants into CuO improved the bactericidal efficacy for S. aureus and E. coli . In addition, to obtain insight into the possible mechanism behind their biocidal effects, molecular docking studies were conducted against specific enzyme targets: namely, dihydrofolate reductase from E. coli and DNA gyrase from S. aureus . This study suggested that codoped CuO could be highly efficient in the cleaning of polluted water and antibacterial applications., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

Cellulose nanocrystals (CNC), MnO 2 , CNC-doped MnO 2 , and Zr/CNC-doped MnO 2 were prepared with a hydrothermal method to assess their photocatalytic and antibacterial properties. Various characterizations were undertaken to determine the phase composition, the existence of functional units, optical characteristics, elemental analysis, surface topography, and microstructure of the prepared materials. Sample crystallinity was improved, whereas a decrease in crystallite size was observed with increasing amounts of dopants. Incorporation of dopants (CNC and Zr) into MnO 2 instigated a transformation in morphology from nanoclusters to nanorods with different diameters. Furthermore, photocatalytic activity experiments indicated a more effective degradation of methylene blue (MB) dye with CNC-doped MnO 2 and Zr/CNC-codoped MnO 2 while enhancing the bacterial efficacy for both G +ve and G -ve. Density functional theory was utilized to model the structures and elucidate their bonding and charge transfer mechanisms. The Zr/CNC-MnO 2 system showed charge depletion around Mn atoms, while charges were observed to accumulate around oxygen atoms., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

The current research aimed at designing mesoporous silica nanoparticles (MSNs) for a controlled coadministration of salicylic acid (SA) and ketoconazole (KCZ) to effectively treat highly resistant fungal infections. The sol-gel method was used to formulate MSNs, which were further optimized using central composite rotatable design (CCRD) by investigating mathematical impact of independent formulation variables such as pH, stirring time, and stirring speed on dependent variables entrapment efficiency (EE) and drug release. The selected optimized MSNs and pure drugs were subjected to comparative in vitro/in vivo antifungal studies, skin irritation, cytotoxicity, and histopathological evaluations. The obtained negatively charged (-23.1), free flowing spherical, highly porous structured MSNs having a size distribution of 300-500 nm were suggestive of high storage stability and improved cell proliferation due to enhanced oxygen supply to cells. The physico-chemical evaluation of SA/KCZ-loaded MSNs performed through powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), and thermal gravimetric analysis (TGA) indicates absolute lack of any interaction between formulation components and successful encapsulation of both drugs in MSNs. The EE SA , EE KCZ , SA release, and KCZ release varied significantly from 34 to 89%, 36 to 85%, 39 to 88%, and 43 to 90%, respectively, indicating the quadratic impact of formulation variables on obtained MSNs. For MSNs, the skin tolerability and cell viability percentage rate were also having an extraordinary advantage over suspension of pure drugs. The optimized SA/KCZ-loaded MSNs demonstrated comparatively enhanced in vitro / in vivo antifungal activities and rapid wound healing efficacy in histopathological evaluation without any skin irritation impact, suggesting the MSNs potential for the simultaneous codelivery of antifungal and keratolyic agents in sustained release fashion., Competing Interests: The authors declare no competing financial interest., (© 2021 The Authors. Published by American Chemical Society.)