Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2
Document Type
Article
Publication Date
7-1-2022
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.
Keywords
Covid-19, Spike glycoprotein, AutoDock Vina, Mpro, Docking, Artemisinin, Withaferin A
Divisions
nanocat
Funders
Faculty of Pharmacy, IFTM University, Moradabad
Publication Title
Polimery
Volume
67
Issue
7-8
Publisher
Industrial Chemistry Research Inst
Publisher Location
8 RYDYGIERA STR, 01-793 WARSAW, POLAND