id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-314676-ndke9agh	Gollapalli, Pavan	Pathway enrichment analysis of virus-host interactome and prioritization of novel compounds targeting the spike glycoprotein receptor binding domain–human angiotensin-converting enzyme 2 interface to combat SARS-CoV-2	2020-11-04		.txt	text/plain	7090	338	51	title: Pathway enrichment analysis of virus-host interactome and prioritization of novel compounds targeting the spike glycoprotein receptor binding domain–human angiotensin-converting enzyme 2 interface to combat SARS-CoV-2 The top hit molecules from this screening were then docked to the SARS-CoV-2 spike glycoprotein RBD-ACE2 interface, after which molecular dynamic simulations of the top scored compound and a reference ligand were performed to compare their binding affinities. To focus on the role of amino acid residues Asn501B and Tyr41A, we performed a docking simulation of the top 5 ligands at the interface of the spike glycoprotein RBD-hACE2 complex (amino acid residues were taken from PDBSum) by setting exhaustiveness to 100 (supplementary material, Table 7 and Figure 4) . The docking calculations at the spike glycoprotein RBD-hACE2 interface showed an even better binding energy and formation of H-bond interactions, and the detailed interaction analysis for the top 5 ligands is reported in Table 2 .	./cache/cord-314676-ndke9agh.txt	./txt/cord-314676-ndke9agh.txt