id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-300063-5jemq8nm	Rane, Jitendra Subhash	Targeting virus–host interaction by novel pyrimidine derivative: an in silico approach towards discovery of potential drug against COVID-19	2020-07-20		.txt	text/plain	5786	301	49	Because of the enormous therapeutic importance, we selected some well-characterized pyrimidine substituted phenols (Kumar & Rao, 2018; Table S1 , supplementary material) to investigate their efficiency in binding to the interface of the hACE2-S protein complex and modulate the pattern of infectivity of the SARS-CoV-2 virus. In this study, we aim to identify diaryl pyrimidine derivatives as a potential lead molecule which may bind at the interface of the hACE2-S protein complex with high affinity. The study presented here, using molecular docking tool, revealed significant binding interaction of diaryl pyrimidines with the interface of the hACE2-S receptor complex (hACE2-spike protein complex: PDB ID 6VW1) (Table 1) . To examine the spatial stability and mechanistic aspects of conformational dynamics underlying the molecular interaction of diaryl pyrimidine derivatives, AP-NP, AP-3-OMe-Ph and AP-4-Me-Ph with hACE2-S protein complex, we performed MD simulation in an aqueous environment for the period of 100 ns, at physiological temperature (300 K).	./cache/cord-300063-5jemq8nm.txt	./txt/cord-300063-5jemq8nm.txt