Tiwari, Abhishek and Tiwari, Varsha and Verma, Navneet and Singh, Anita and Kumar, Manish and Saini, Vipin and Sahoo, Biswa Mohan and Kaushik, Deepak and Verma, Ravinder and Sagadevan, Suresh (2022) Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2. Polimery, 67 (7-8). pp. 355-374. ISSN 0032-2725, DOI https://doi.org/10.14314/polimery.2022.7.8.
Full text not available from this repository.Abstract
Because of the present pandemic researchers are seeking for phytocandidates that can inhibit or stop SARS-CoV-2. The main protease (Mpro) of SARS-CoV-2 and spike glycoprotein (S) are both sup-pressed by bioactive compounds found in plants that work by docking them together. The Mpro proteins 6LU7 (complex with an inhibitor N3) and 5C3N (space group C2221) were employed in docking research. PyRx and AutoDock Vina software were used as docking engine. 22 identified phytoconstituents were selected from IMPPAT, a manually curated database, on the basis of their antiviral effects. Docking studies showed that phytoconstituents beta-amyrin (-8.4 kcal/mol), withaferin A (-8.3 kcal/mol), oleanolic acid (-7.8 kcal/mol), and patentiflorin A (-8.1 kcal/mol) had the best results against 5C3N Mpro protein whereas kuwanon L (-7.1 kcal/mol), beta-amyrin (-6.9 kcal/mol), oleanolic acid (-6.8 kcal/mol), cucurbitacin D (-6.5 kcal/mol), and quercetin (-6.5 kcal/mol) against 6LU7 Mpro protein. All the compounds were ex-amined for their ADMET characteristics using SwissDock. Present research reports that the phytocon-stituents along with docking score will be helpful for future drug development against Covid-19.
| Item Type: | Article |
|---|---|
| Funders: | Faculty of Pharmacy, IFTM University, Moradabad |
| Uncontrolled Keywords: | Covid-19; Spike glycoprotein; AutoDock Vina; Mpro; Docking; Artemisinin; Withaferin A |
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry R Medicine |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 28 Aug 2023 07:05 |
| Last Modified: | 28 Aug 2023 07:05 |
| URI: | http://eprints.um.edu.my/id/eprint/40964 |
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