Experimental and computational approach of zirconium and chitosan doped NiCo2O4 nanorods served as dye degrader and bactericidal action.

Different concentrations of zirconium with a fixed quantity (4 wt%) of chitosan (CS) doped nickel cobaltite (NiCo2O4) nanorods were synthesized using a co-precipitation approach. This cutting-edge research explores the cooperative effect of Zr-doped CS-NiCo2O4 to degrade the Eriochrome black T (EBT) and investigates potent antibacterial activity against Staphylococcus aureus (S. aureus). Advanced characterization techniques were conducted to analyze structural textures, morphological analysis, and optical characteristics of synthesized materials. XRD pattern unveiled the spinal cubic structure of NiCo2O4, incorporating Zr and CS peak shifted to a lower 2θ value. UV-Vis spectroscopy revealed the absorption range increased with CS and the same trend was observed upon Zr, showing a decrease in bandgap energy (Eg) from 2.55 to 2.4 eV. The optimal photocatalytic efficacy of doped NiCo2O4 within the basic medium was around 96.26 %, and bactericidal efficacy was examined against S. aureus, revealing a remarkable inhibition zone (5.95 mm).

Improving the efficiency of a CIGS solar cell to above 31% with Sb2S3 as a new BSF: a numerical simulation approach by SCAPS-1D.

The remarkable performance of copper indium gallium selenide (CIGS)-based double heterojunction (DH) photovoltaic cells is presented in this work. To increase all photovoltaic performance parameters, in this investigation, a novel solar cell structure (FTO/SnS2/CIGS/Sb2S3/Ni) is explored by utilizing the SCAPS-1D simulation software. Thicknesses of the buffer, absorber and back surface field (BSF) layers, acceptor density, defect density, capacitance-voltage (C-V), interface defect density, rates of generation and recombination, operating temperature, current density, and quantum efficiency have been investigated for the proposed solar devices with and without BSF. The presence of the BSF layer significantly influences the device's performance parameters including short-circuit current (Jsc), open-circuit voltage (Voc), fill factor (FF), and power conversion efficiency (PCE). After optimization, the simulation results of a conventional CIGS cell (FTO/SnS2/CIGS/Ni) have shown a PCE of 22.14% with Voc of 0.91 V, Jsc of 28.21 mA cm-2, and FF of 86.31. Conversely, the PCE is improved to 31.15% with Voc of 1.08 V, Jsc of 33.75 mA cm-2, and FF of 88.50 by introducing the Sb2S3 BSF in the structure of FTO/SnS2/CIGS/Sb2S3/Ni. These findings of the proposed CIGS-based double heterojunction (DH) solar cells offer an innovative method for realization of high-efficiency solar cells that are more promising than the previously reported traditional designs.

A Comprehensive Study of Electronic, Optical, and Thermoelectric Characteristics of Cs2PbI2Br2 Inorganic Layered Ruddlesden-Popper Mixed Halide Perovskite through Systematic First-Principles Analysis.

In this research, we present a comprehensive study on the influence of layer-dependent structural, electronic, and optical properties in the two-dimensional (2D) Ruddlesden-Popper (RP) perovskite Cs2PbI2Br2. Employing first-principles computations within the density functional theory method, including spin orbit coupling contribution, we examine the impact of various factors on the material. Our results demonstrate that the predicted 2D-layered RP perovskite Cs2PbI2Br2 structures exhibit remarkable stability both structurally and energetically, making them promising candidates for experimental realization. Furthermore, we observe that the electronic band gap and optical absorption coefficients of Cs2PbI2Br2 strongly depend on the thickness variation of the layers. Interestingly, Cs2PbI2Br2 exhibits a notable absorption coefficient in the visible region. Using a combination of density functional theory and Boltzmann transport theory, the thermoelectric properties were forecasted. The calculation involved determining the Seebeck coefficient (S) and other associated thermoelectric characteristics, such as electronic and thermal conductivities, as they vary with the chemical potential at room temperature. These findings open up exciting opportunities for the application of this 2D RP perovskite in solar cells and thermoelectric devices, owing to its unique properties.

Lu doping nickel oxide thin films using sol-gel spin coated and density functional theory: optoelectronic and magnetic properties.

For the first time, sol-gel spin coating was used to fabricate thin films of NiO doped with lutetium. The films were characterized to determine their crystalline structure, surface morphology, and optical properties as a function of Lu doping concentration. The investigations revealed that the Lu-doped NiO films consisted of nano-polycrystalline particles with a cubic bunsenite structure and (200) preferential orientation. Optical studies indicated that the optical band gap of pure NiO widened with low levels of Lu incorporation before narrowing with higher concentrations. The Urbach energy value for pure NiO initially decreased with 1 at. % Lu-content, from 224 meV to 190 meV, and then continuously increased to 380 meV with more Lu-level. To investigate the effects of Lu doping on the electronics, magnetic, and optical properties of NiO, first-principle computations were performed. The results showed that bulk magnetization underwent significant modifications due to a high hybridization between the Lu-f/d and Ni-d states. This study suggests that NiO doped with lutetium could be used for spin-polarized transport devices and other spin-dependent applications.

Experimental and theoretical study of catalytic dye degradation and bactericidal potential of multiple phase Bi and MoS2 doped SnO2 quantum dots.

In the present study, different concentrations (1 and 3%) of Bi were incorporated into a fixed amount of molybdenum disulfide (MoS2) and SnO2 quantum dots (QDs) by co-precipitation technique. This research aimed to increase the efficacy of dye degradation and bactericidal behavior of SnO2. The high recombination rate of SnO2 can be decreased upon doping with two-dimensional materials (MoS2 nanosheets) and Bi metal. These binary dopants-based SnO2 showed a significant role in methylene blue (MB) dye degradation in various pH media and antimicrobial potential as more active sites are provided by nanostructured MoS2 and Bi3+ is responsible for producing a variety of different oxygen vacancies within SnO2. The prepared QDs were described via morphology, optical characteristics, elemental composition, functional group, phase formation, crystallinity, and d-spacing. In contrast, antimicrobial activity was checked at high and low dosages against Escherichia coli (E. coli) and the inhibition zone was calculated utilizing a Vernier caliper. Furthermore, prepared samples have expressed substantial antimicrobial effects against E. coli. To further explore the interactions between the MB and Bi/MoS2-SnO2 composite, we modeled and calculated the MB adsorption using density functional theory and the Heyd-Scuseria-Ernzerhof hybrid (HSE06) approach. There is a relatively strong interaction between the MB molecule and Bi/MoS2-SnO2 composite.

Machine Learning for Halide Perovskite Materials ABX3 (B = Pb, X = I, Br, Cl) Assessment of Structural Properties and Band Gap Engineering for Solar Energy.

The exact control of material properties essential for solar applications has been made possible because of perovskites' compositional engineering. However, tackling efficiency, stability, and toxicity at the same time is still a difficulty. Mixed lead-free and inorganic perovskites have lately shown promise in addressing these problems, but their composition space is vast, making it challenging to find good candidates even with high-throughput approaches. We investigated two groups of halide perovskite compound data with the ABX3 formula to investigate the formation energy data for 81 compounds. The structural stability was analyzed over 63 compounds. For these perovskites, we used new library data extracted from a calculation using generalized-gradient approximation within the Perdew-Burke-Ernzerhof (PBE) functional established on density functional theory. As a second step, we built machine learning models, based on a kernel-based naive Bayes algorithm that anticipate a variety of target characteristics, including the mixing enthalpy, different octahedral distortions, and band gap calculations. In addition to laying the groundwork for observing new perovskites that go beyond currently available technical uses, this work creates a framework for finding and optimizing perovskites in a photovoltaic application.

1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach.

In the present work, we describe the extraction of a natural product namely 1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, and its structure was confirmed by single crystal X-ray diffraction analysis. The conformations of the 5-, 6-, and 7-membered rings in the title compound, C15H24O2, have been probed by a Cremer-Pople puckering analysis. C-H···O hydrogen bonds generate chains in the crystal that stretch along the c-axis direction. The Hirshfeld surface analysis method was used to stabilize the crystal packing of the natural compound. Accompanied by experimental studies, quantum chemical calculations were also performed to compare the structural elucidation and the results of these geometrical parameters exhibited excellent agreement. The compound was also docked with several drug targets of the SARS-CoV-2 virus and found to show the best binding with the main protease enzyme, having a binding energy of -12.31 kcal/mol and interacting with His41 and Cys145 residues. The dynamic stability deciphered the complex to be stable with an average RMSD of 3.8 Å. The compound dynamics with the enzyme showed the compound conformation to be highly stable. The intermolecular binding free energy determined the compound-main protease enzyme to show high interaction energy of < 40 kcal/mol. Together, these studies demonstrate the compound to be a lead structure against SARS-CoV-2.

Repurposing antibiotics as potent multi-drug candidates for SARS-CoV-2 delta and omicron variants: molecular docking and dynamics.

There is a daunting public health emergency due to the emergence and rapid global spread of the new omicron variants of SARS-CoV-2. The variants differ in many characteristics, such as transmissibility, antigenicity and the immune system of the human hosts' shifting responses. This change in characteristics raises concern, as it leads to unknown consequences and also raises doubts about the efficacy of the currently available vaccines. As of March 2022, there are five variants of SARS-CoV-2 disseminating: the alpha, the beta, the gamma, the delta and the omicron variant. The omicron variant has more than 30 mutations on the spike protein, which is used by the virus to enter the host cell and is also used as a target for the vaccines. In this work, we studied the possible anti-COVID-19 effect of two molecules by molecular docking using Autodock Vina and molecular dynamic simulations using Gromacs 2020 software. We docked amoxicillin and clavulanate to the main protease (Mpro), the RNA-dependent RNA polymerase (RdRp) and the spike protein receptor-binding domain (SRBD) of the wild type with the two variants (delta and omicron) of SARS-CoV-2. The docking results show that the ligands bound tightly with the SRBD of the omicron variant, while the dynamic simulation revealed the ability of amoxicillin to bind to the SRBD of both variants' delta and omicron. The high number of mutations that occurred in both variants increases the affinity of amoxicillin towards them.Communicated by Ramaswamy H. Sarma.

Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations.

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.

Synthesis of Al/starch co-doped in CaO nanoparticles for enhanced catalytic and antimicrobial activities: experimental and DFT approaches.

In this work, aluminum/starch (St)-doped CaO nanoparticles (NPs) were synthesized by a co-precipitation method to degrade harmful dyes in various pH media. Systematic characterization was performed to investigate the influence of Al/St dopants on the composition, crystal structure, functional groups present, optical characteristics, and morphology of CaO NPs. Further hybrid density functional analyses corroborated that the band gap energy was reduced as the Al concentration in starch-doped CaO is increased. Optical absorption spectra of the synthesized materials revealed a redshift upon doping, which indicated depletion in the band gap energy of Al/St-doped CaO. PL spectroscopy showed that the intensity of CaO was reduced by the incorporation of Al and St assigned to minimum electron-hole pair recombination. Interlayer spacing and morphological features were determined by HR-TEM. HRTEM revealed that the control sample has cubic NPs and the incorporation of St showed overlapping around agglomerated NPs. The d-spacing of CaO was little enhanced by the inclusion of dopants. Experimental outcomes indicated that the addition of Co-dopants improved the catalytic potential of CaO NPs. Al (4%)/St-doped CaO NPs expressed a significant reduction of methylene blue in a basic environment. The maximum bactericidal performance was observed as 10.25 mm and 4.95 mm in the inhibition zone against S. aureus and E. coli, respectively, after the addition of Al and St in CaO.

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites.

The RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 is one of the optimum targets for antiviral drug design and development. The hydroxyl groups of cytidine structures were modified with different aliphatic and aromatic groups to obtain 5´-O-acyl and 2´,3´-di-O-acyl derivatives, and then, these derivatives were employed in molecular modeling, antiviral prediction, molecular docking, molecular dynamics, pharmacological and POM studies. Density functional theory (DFT) at the B3LYP/6-31G++ level analyzed biochemical behavior and molecular electrostatic potential (MESP) of the modified cytidine derivatives. The antiviral parameters of the mutated derivatives revealed promising drug properties compared with those of standard antiviral drugs. Molecular docking has determined binding affinities and interactions between the cytidine derivatives and SARS-CoV-2 RdRp. The modified derivatives strongly interacted with prime Pro620 and Lys621 residues. The binding conformation and interactions stability were investigated by 200 ns of molecular dynamics simulations and predicted the compounds to firmly dock inside the RdRp binding pocket. Interestingly, the binding residues of the derivatives were revealed in high equilibrium showing an enhanced binding affinity for the molecules. Intermolecular interactions are dominated by both Van der Waals and electrostatic energies. Finally, the pharmacokinetic characterization of the optimized inhibitors confirmed the safety of derivatives due to their improved kinetic properties. The selected cytidine derivatives can be suggested as potential inhibitors against SARS-CoV-2. The POM Theory supports the hypothesis above by confirming the existence of an antiviral (Oδ--O'δ-) pharmacophore site of Hits.

Toward efficient dye degradation and the bactericidal behavior of Mo-doped La2O3 nanostructures.

In this study, different concentrations (0, 0.02, 0.04, and 0.06 wt%) of Mo doped onto La2O3 nanostructures were synthesized using a one-pot co-precipitation process. The aim was to study the ability of Mo-doped La2O3 samples to degrade toxic methylene blue dye in different pH media. The bactericidal potential of synthesized samples was also investigated. The structural properties of prepared samples were examined by XRD. The observed XRD spectrum of La2O3 showed a cubic and hexagonal structure, while no change was recorded in Mo-doped La2O3 samples. Doping with Mo improved the crystallinity of the samples. UV-Vis spectrophotometry and density functional theory calculations were used to assess the optical characteristics of Mo-La2O3. The band gap energy was reduced while the absorption spectra showed prominent peaks due to Mo doping. The HR-TEM results revealed the rod-like morphology of La2O3. The rod-like network appeared to become dense upon doping. A significant degradation of MB was confirmed with Mo; furthermore, the bactericidal activities against S. aureus and E. coli were measured as 5.05 mm and 5.45 mm inhibition zones, respectively, after doping with a high concentration (6%) of Mo.

The enhanced photocatalytic performance and first-principles computational insights of Ba doping-dependent TiO2 quantum dots.

Degradation in the presence of visible light is essential for successfully removing dyes from industrial wastewater, which is pivotal for environmental and ecological safety. In recent years, photocatalysis has emerged as a prominent technology for wastewater treatment. This study aimed to improve the photocatalytic efficiency of synthesized TiO2 quantum dots (QDs) under visible light by barium (Ba) doping. For this, different weight ratios (2% and 4%) of Ba-doped TiO2 QDs were synthesized under ambient conditions via a simple and modified chemical co-precipitation approach. The QD crystal structure, functional groups, optical features, charge-carrier recombination, morphological properties, interlayer spacing, and presence of dopants were analyzed. The results showed that for 4% Ba-doped TiO2, the effective photocatalytic activity in the degradation process of methylene blue (MB) dye was 99.5% in an alkaline medium. Density functional theory analysis further corroborated that the band gap energy was reduced when Ba was doped into the TiO2 lattice, implying a considerable redshift of the absorption edge due to in-gap states near the valence band.

One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach.

Although antimicrobial resistance before the Covid-19 pandemic is a top priority for global public health, research is already ongoing on novel organic compounds with antimicrobial and antiviral properties in changing medical environments in connection with Covid 19. Thanks to the Biginelli reaction, which allows the synthesis of pyrimidine compounds, blockers of calcium channels, antibodies, antiviral, antimicrobial, anti-inflammatory, or antioxidant therapeutic compounds were investigated. In this paper, we aim to present Biginelli's synthesis, its therapeutic properties, and the structural-functional relationship in the test compounds that allows the synthesis of antimicrobial compounds. Both the DFT and TD-DFT computations of spectral data, molecular orbitals (HOMO, LUMO) analysis, and electrostatic potential (MEP) surfaces are carried out as an add-on to synthetic research. Hirshfeld surface analysis was also used to segregate the different intermolecular hydrogen bonds involved in the molecular packing strength. Natural Bond Orbital (NBO) investigation endorses the existence of intermolecular interactions mediated by lone pair, bonding, and anti-bonding orbitals. The dipole moment, linear polarizability, and first hyperpolarizabilities have been explored as molecular parameters. All findings based on DFT exhibit the best consistency with experimental findings, implying that synthesized molecules are highly stable. To better understand the binding mechanism of the SARS-CoV-2 Mpro, we performed molecular docking, molecular dynamics (MD) simulations, and binding free energy calculations.

Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO2 for Improved Visible Light Absorption.

We report a theoretical investigation of the influence of Cu doping into TiO2 with various concentrations on crystal structure, stability, electronic structures and optical absorption coefficient using density functional theory via the hybrid formalism based on Heyd Scuseria Ernzerhof. Our findings show that oxygen-rich environments are better for fabricating Cu-doped materials and that the energy of formation for Cu doping at the Ti site is lower than for Cu doping at the O site under these environments. It is found that Cu doping introduces intermediate bands into TiO2, narrowing the band gap. Optical absorption curves show that the Cu-doped TiO2 can successfully harvest visible light. The presence of widely intermediate bands above the valence-band edge could explain the increase in the visible light absorption range. However, the intensity of visible light absorption rises with the increase in doping concentration.

Novel Ta/chitosan-doped CuO nanorods for catalytic purification of industrial wastewater and antimicrobial applications.

Novel tantalum (Ta) and chitosan (CS)-doped CuO nanorods (NRs) were synthesized using a single step co-precipitation route. Different concentrations (2 and 4%) of Ta were used in fixed amounts of CS and CuO to examine their catalytic activity and antimicrobial potential. For critical analysis, synthesized NRs were systematically examined using XRD, FTIR HRTEM, EDS, UV-Vis and PL spectroscopy. The XRD technique revealed the monoclinic structure of CuO while an increase in its crystallite size (from 15.5 to 18.5 nm) was observed upon doping. FTIR spectra were examined to study the functional groups of CuO where peaks at 514 cm-1 and 603 cm-1 confirmed the formation of CuO NRs. PL spectra depicted the charge transfer efficiency of the synthesized samples. The presence of dopants (Ta and CS) and constituent elements (Cu, O) was detected using EDS spectra. Additionally, the pH based catalytic performance of fabricated NRs revealed 99.7% dye degradation of toxic methylene blue (MB) dye in neutral media, 99.4% in basic media and 99.5% in acidic media along with promising antibacterial activities for Gram negative/positive bacteria, respectively upon doping of Ta (4%) into CS/CuO. The adsorption energies of CuO co-doped with CS/Ta led to the creation of stable structures that were investigated theoretically using density functional theory.

Experimental and Computational Study of Zr and CNC-Doped MnO2 Nanorods for Photocatalytic and Antibacterial Activity.

Cellulose nanocrystals (CNC), MnO2, CNC-doped MnO2, and Zr/CNC-doped MnO2 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 MnO2 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 MnO2 and Zr/CNC-codoped MnO2 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-MnO2 system showed charge depletion around Mn atoms, while charges were observed to accumulate around oxygen atoms.

Structural Transition-Induced Raman Enhancement in Bioinspired Diphenylalanine Peptide Nanotubes.

Semiconducting materials are increasingly proposed as alternatives to noble metal nanomaterials to enhance Raman scattering. We demonstrate that bioinspired semiconducting diphenylalanine peptide nanotubes annealed through a reported structural transition can support Raman detection of 10-7 M concentrations for a range of molecules including mononucleotides. The enhancement is attributed to the introduction of electronic states below the conduction band that facilitate charge transfer to the analyte molecule. These results show that organic semiconductor-based materials can serve as platforms for enhanced Raman scattering for chemical sensing. As the sensor is metal-free, the enhancement is achieved without the introduction of electromagnetic surface-enhanced Raman spectroscopy.

Low-Cost Inorganic Strontium Ferrite a Novel Hole Transporting Material for Efficient Perovskite Solar Cells.

Perovskite solar cells attract significant interest due to their high-power conversion efficiencies. The replacement of charge-transporting layers using inorganic materials is an effective approach for improving stability and performance, as these materials are low-cost, highly durable, and environmentally friendly. This work focuses on the inorganic hole and electron transport layers (HTL and ETL), strontium ferrite (SrFe2O4), and zinc oxide (ZnO), respectively, to enhance the efficiency of perovskite solar cells. Favorable band alignment and high charge-collection capability make these materials promising. Experimental and computational studies revealed that the power conversion efficiency of the fabricated device is 7.80% and 8.83%, respectively. Investigating electronic properties and interface charge transfer through density functional theory calculations further corroborated that SrFe2O4 is a good HTL candidate. Our numerical device modeling reveals the importance of optimizing the thickness (100 nm and 300 nm) of the HTL and perovskite layers and defect density (1016 cm-3) of the absorber to achieve better solar cell performance.

Exploring Structural Mechanism of COVID-19 Treatment with Glutathione as a Potential Peptide Inhibitor to the Main Protease: Molecular Dynamics Simulation and MM/PBSA Free Energy Calculations Study.

The 2019-novel coronavirus has unfolded everywhere in the world and obliged a billion human beings in open confinement, whereas many treatments, and vaccines have been proposed towards this pandemic. The main protease (Mpro) is an attractive drug target due to the fact that it is the essential protein for virus invasion. This research tests in silico the effect of five vitamins towards Mpro, by employing molecular docking (MD), molecular dynamics simulation (MDS) with molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) studies. To achieve this work, we have applied some software's as Autodock Vina, Discovery Studio Visualizer, APBS, and GROMACS. The inhibitors used were decided entirely on the basis of their importance in the production of red blood cells that prevent anemia, in lymphocyte immune system responses, in the regulation of reactive oxygen species production, such as tocopherol (vitamin E), thiamine (vitamin B1), pantothenic acid (vitamin B5), pyridoxine (vitamin B6), biotin (vitamin B7), and glutathione (GSH). The best inhibitor pose established at the highest repetition ratio (RR) and the minimal affinity energy value (MEV), then the best selected inhibitor was considered to MDS. The results indicate that GSH is the leading inhibitor model among the other tested vitamins in the active site of Mpro with a RR value of 94% and MEV of - 5.5 kcal/mol, its RMSD, RMSF, Rg, and hydrogen bonds show stability with Mpro. Furthermore, thiamine, biotin, and tocopherol are viewed as satisfying inhibitors to Mpro, but pyridoxine was observed as the weakest inhibitor. Based on our result, we could recommend the usage of glutathione and vitamin B family as a supportive strategy for feasible remedy of COVID-19 virus.