Molecular docking studies on the phytoconstituents as therapeutic leads against SARS-CoV-2
نویسندگان
چکیده
Because of the present pandemic researchers are seeking for phytocandidates that can inhibit or stop SARS-CoV-2. The main protease (Mpro) SARS-CoV-2 and spike glycoprotein (S) both suppressed by bioactive compounds found in plants work docking them together. Mpro proteins 6LU7 (complex with an inhibitor N3) 5C3N (space group C2221) were employed research. PyRx AutoDock Vina software used as engine. 22 identified phytoconstituents selected from IMPPAT, a manually curated database, on basis their antiviral effects. Docking studies showed ?-amyrin (-8.4 kcal/mol), withaferin A (-8.3 oleanolic acid (-7.8 patentiflorin (-8.1 kcal/mol) had best results against protein whereas kuwanon L (-7.1 (-6.9 (-6.8 cucurbitacin D (-6.5 quercetin protein. All examined ADMET characteristics using SwissDock. Present research reports along score will be helpful future drug development Covid-19.
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ژورنال
عنوان ژورنال: Polimery
سال: 2022
ISSN: ['0032-2725']
DOI: https://doi.org/10.14314/polimery.2022.7.8