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?:abstract
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Since the outbreak of coronavirus disease 2019 (COVID-19), researchers have been investigating the potential of several low molecular weight compounds from both natural and synthetic origins to design anti-viral drugs against SARS-CoV-2 On similar lines, the present study is aimed to evaluate different organoselenium compounds and their sulfur analogues by using a molecular docking approach to inhibit viral proteins like spike (S) glycoprotein (PDcode: 6VXX) and main protease (Msuppro/sup) (PDcode: 6LU7) and a host protein, Furin (PDcode: 5MIM), all of which are known to play significant role in SARS-CoV-2 infection cycle The organoselenium compounds used in the study are mostly iin-housesynthesized including simple selenium containing amino acids and their derivatives and selenopyridines and their derivatives The docking calculations were performed using AutoDock Vina In brief, organoselenium compounds showed stronger binding with the target proteins as compared to their sulfur analogue, except oxidized glutathione Notably, the most potent docked ligands shared a common structural feature of aromatic amide moieties connected by diselenide bridge Further, the compounds ebselen diselenide (EbSeSeEb) and nicotinamide diselenide (NictSeSeNict) exhibited the highest binding affinity (in range of ~10sup5 /supµMsup-1/sup) to all the above three proteins Thus, the present investigation highlights the influence of structure and substitution of organoselenium compound on their binding with the SARS-CoV-2 proteins and proposes NictSeSeNict as a candidate molecule for evaluating anti-viral activity against SARS-CoV-2 using preclinical biological models
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