id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-295145-ry4e2izd	Das, Pratik	In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis	2020-07-24		.txt	text/plain	6425	323	55	In-Silico Docking showed that major phytochemicals of Calendula officinals i.e. rutin, isorhamnetin-3-O-β-D, calendoflaside, narcissin, calendulaglycoside B, calenduloside, calendoflavoside have better binding energy than the native ligand (inhibitor N3). Our in silico (Virtual molecular docking and Molecular dynamics simulation) studies pointed out that flavonoid based phytochemicals of calendula (rutin, isorhamnetin-3-O-β-D, calendoflaside) may be highly effective for inhibiting M(pro) which is the main protease for SARS-CoV-2 causing the deadly disease COVID-19. Docking study has shown that Calendoflaside also interacted with 16 amino acid residue among which 15 (Arg188, Asp187, Met165, His163, Ser144, Glu166, Phe140, Leu141, Cys145, Gly143, Asn142, Leu27, Met49, Gln189, His41) coincides with that of the native ligand which gives us a clear idea that Calendoflaside also binds to major amino acid residue responsible for inhibition of COVID-19 main protease (M pro ). Apo-form of COVID-19 main protease (apo-M pro ), top three (Rutin, Isorhamnetin-3-O-b-D, Calendoflaside) docked ligands with higher binding affinity and the crystal structure of COVID-19 M pro with inhibitor N3 have been selected to find out their system stability, flexibility, and other dynamic properties through 100 ns MD simulation.	./cache/cord-295145-ry4e2izd.txt	./txt/cord-295145-ry4e2izd.txt