In-silico studies of inhibitory compounds against protease enzymes of SARS-CoV-2 |
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| Authors: | Saba Khan Nasrullah Abrar Hussain Muhammad Asif Fouzia Abdul Sattar Fayyaz Ahmed Audhal Muhammad Imran Qadir Muhammad Hamid Hamdard |
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| Affiliation: | a Institute of Molecular Biology & Biotechnology Bahauddin Zakariya University Multan, Multan, Pakistan;b Department of Molecular Biology and Biotechnology, CASVAB, Quetta, Pakistan;c Department of Biotechnology, BUITEMS, Quetta, Pakistan;d ORIC, BUITEMS, Quetta, Balochistan, Pakistan;e Department of Chemistry, BUITEMS, QuettaPakistan;f Faculty of Biology, Kabul University, Kabul, Afghanistan. |
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| Abstract: | In December 2019, a COVID-19 outbreak caused by SARS-CoV-2 raised worldwide health concerns. In this case, molecular docking and drug repurposing computational approaches were engaged to check the efficiency of plant-based inhibitory compounds against SARS-CoV-2 main protease enzyme and papain-like protease enzyme. Twenty phytochemical inhibitory compounds were collected. Then these compounds were screened based on Lipinski’s rule. As a result of this screening eleven compounds were further selected. Quantitative structure–activity relationships analysis was done before molecular docking to check especially the antiviral activity of inhibitory compounds. Docking validation of these compounds was checked by using online server Database of Useful Decoys: Enhanced. Binding affinity value, and pharmacokinetic properties of Aloin compound indicated that it can be used against main protease enzyme of SARS-CoV-2. So, it makes it a promising compound to follow further in cell and biochemical-based assays to explore its potential use against COVID-19. |
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| Keywords: | COVID-19 in silico studies inhibitory compounds main protease enzyme papain like protease enzyme SARS-CoV-2 |
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