id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-031330-zgzq35fe	Kumar, Durgesh	In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation	2020-08-24		.txt	text/plain	5082	262	52	Authors created a library of 200 compounds using the product obtained in the reaction and filtered against nsp3 of CHIKV based on docking using iGEMDOCK, a computational tool. MD trajectories were studied to collect the information about the nsp3 of CHIKV with and without screened compound and then, MM-GBSA calculations were performed to calculate change in binding free energies for the formation of complex. Designed library was used for virtually screening against nsP3 of CHIKV, to get potential lead molecules based on minimum total binding energy, drug-likeness, and bioactivity score [27] . Further, temperature dependent molecular dynamic simulations (tdMD) and MM-GBSA of screened compound-nsp3 of CHIKV complex was performed to analyze the structural stability of the complex. In this study, best five compounds from designed library were docked with active site of nsp3 of CHIKV using Pardock to elucidate their molecular interactions as in Table 9 and Figure 3 .	./cache/cord-031330-zgzq35fe.txt	./txt/cord-031330-zgzq35fe.txt