Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Nashre-ul-Islam, Swah Mohd.; Borah, Kamala Kanta; Raza, Muhammad Asam; Öztürkkan, Füreya Elif

doi:10.1016/j.poly.2023.116304

Polyhedron

2023

DOI: 10.1016/j.poly.2023.116304

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Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Swah Mohd. Nashre-ul-Islam¹,

Kamala Kanta Borah²,

Muhammad Asam Raza

et al.

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2024

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Cited by 2 publications

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Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study

Mubarik,

Khan,

Mutahir

et al. 2024

ChemistrySelect

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Our study predicts potential inhibitors targeting nucleophilic catalytic dyed residues H41 and C145 of Mpro WT and Mpro omicron (Mpro O) following drug designing method protocols. Docking studies were used to find potent and efficient inhibitors that can compete with ATP for binding to a particular target protein location. Both proteins' structures were docked against library of cephalosporin derivatives, that is, Mpro WT and Mpro omicron are predicted with binding energy (ΔG bind‐PB) in range −11.501 to −14.8396 kcal/mol. It has been discovered that several kinds of residues, particularly His41, Cys145, Gly143, Gln189, His132, and Gln109, are necessary for the continual existence of inhibitors in the active pocket. DFT studies were also carried out to calculate optimized geometries, energies of HOMO–LUMO, MEP, and global chemical reactivity descriptors were obtained. In addition, the 1H‐NMR chemical shift of compounds was calculated using the GIAO method; the shifts of the molecules are in good agreement with the experimental value. In this series, compound 3N has the lowest ∆E value (3.31 eV) and compound 3C has the highest ∆E value (3.66 eV) showing them the most and the least reactive, respectively. According to this research, these ligands appear to have a bright future as SARS‐CoV‐2 treatment drugs.

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Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study

Mubarik,

Khan,

Mutahir

et al. 2024

ChemistrySelect

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show abstract

Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes

Nashre-ul-Islam,

Borah,

Öztürkkan

et al. 2024

Struct Chem

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Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Cited by 2 publications

References 76 publications

Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study

Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study

Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes

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Molecular docking with SARS-CoV-2 and potential drug property of a bioactive novel Zn(II) polymer: A combined experimental and theoretical study

Cited by 2 publications

References 76 publications

Novel Cephalosporins Against the Main Protease of SARS CoV (Mpro O, MproWT): Molecular Docking and DFT Study

Novel Cephalosporins Against the Main Protease of SARS CoV (Mpro O, MproWT): Molecular Docking and DFT Study

Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes

Contact Info

Product

Resources

About

Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study

Novel Cephalosporins Against the Main Protease of SARS CoV (M^pro O, M^pro_WT): Molecular Docking and DFT Study