<p><strong>New Schiff base copper (II) and nickel (II) complexes for biomedical applications with reference to SARS-CoV-2 and HIV virus </strong></p>
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Title Statement |
<p><strong>New Schiff base copper (II) and nickel (II) complexes for biomedical applications with reference to SARS-CoV-2 and HIV virus </strong></p> |
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Added Entry - Uncontrolled Name |
CHOUDHARY, MUKESH ; Department of Chemistry, National Institute of Technology Patna, Ashok Rajpath, Patna-800005. CSIR |
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Uncontrolled Index Term |
Schiff base; metal complexes; SARS-CoV-2; HIV virus, Quntum computation study. |
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Summary, etc. |
A series of nickel (II) and copper (II) complexes viz. [Ni(L<sup>1</sup>)<sub>2</sub>](<strong>1</strong>), [Cu(L<sup>1</sup>)<sub>2</sub>](<strong>2</strong>), [Ni(L<sup>2</sup>)<sub>2</sub>](<strong>3</strong>) and [Cu(L<sup>2</sup>)<sub>2</sub>](<strong>4</strong>) (Where <strong><em> </em>L<sup>1</sup>H</strong>= (<em>E</em>)-N-phenyl-2-(thiophen-2-ylmethylene)hydrazine-1-carboxamide, <strong>L<sup>2</sup>H= </strong>(<em>E</em>)-2-((3-methylthiophen-2-yl) methylene)-N-phenylhydrazine-1-carbothioamide), have been synthesized and designed as potential inhibitors against SARS-CoV-2 and HIV-1 virus. The quantum computational calculations are used for structure-property relationship. A detailed structural and non-covalent supramolecular interaction in the ligand (<strong>L<sup>1</sup>H</strong>) is investigated by single crystal structure analysis and computational approaches. Hirshfeld surface analysis was done in the crystal structure of the ligand (<strong>L<sup>1</sup>H</strong>), while 3D topology of the crystal packing is visualized through an energy framework. To find potential inhibitors of the SARS-CoV-2 and HIV-1 virus, molecular docking of the ligands and their corresponding metal complexes with SARS-CoV-2 and HIV-1 virus was performed. The X-ray crystallographic structure of the main protease of the SARS-CoV-2 (PDB ID: 7VNB) and HIV-1 virus (PDB ID: 1REV) was retrieved from the protein data bank and used as receptor proteins. The molecular docking results showed that Schiff bases and their complexes with SARS-CoV-2 and HIV-1 virus exhibited good binding affinity at binding site of receptor protein. It was observed that the binding affinities of the Schiff bases and metal complexes towards SARS-CoV-2 were comparatively higher than the HIV virus. This study may offer the new antivirus drug candidates against SARS-CoV-2 and HIV-1 virus. |
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Publication, Distribution, Etc. |
Indian Journal of Chemistry (IJC) 2022-12-19 17:29:37 |
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Electronic Location and Access |
application/pdf application/pdf http://op.niscair.res.in/index.php/IJC/article/view/61692 |
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Data Source Entry |
Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 12 (2022): Indian Journal of Chemistry-(IJC) |
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Language Note |
en |
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Nonspecific Relationship Entry |
http://op.niscair.res.in/index.php/IJC/article/download/61692/465602613 |
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