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Title: Virtual screening of natural compounds as interleukin-6 inhibitors to cure covid-19
Authors: Rathi, Eva
Supervisor: Upadhyay, Atul
Keywords: Covid-19;Drug discovery;molecular simulation
Issue Date: 27-Sep-2022
Abstract: A global health problem has been identified with the COVID-19 outbreak of the coronavirus, which is brought on by the SARS-CoV-2 virus. Identification of novel treatments was urgently required. This dissertation examines virtual screening of natural compounds that can act as interleukin-6 inhibitors so as to cure COVID-19. Identification of the potential active site of the target protein Interleukin-6 was done using PrankWeb. For virtual screening, 10 natural compounds were downloaded from PubChem. Structure Data File (SDF) format was used to download these compounds. 10 Compounds that were selected for virtual screening were Telmisartan, Candesartan, Ivermectin, Nafamostat, Salvianolic Acid, Favipiravir, Tipranavir, Olmesartan, Losartan and Arbidol. Virtual screening of 10 compounds was done using AutoDock Vina in PyRx software, for visualization of interacting residues of docked complexes PyMOL was used. To predict the ADME and drug likeness SwissADME was used and for ADMET and the pharmacokinetic properties admetSAR was used. Molecular dynamic simulation was executed to check the stability of the conformation using GROMACS 2020.1 software where we found out the Root Mean Square Deviation, Root Mean Square Fluctuation, Radius of Gyration and SASA graphs for further analysis.
Appears in Collections:Masters Theses@DBT

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