id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-033551-eojpkxz9	Shekh, Shamasoddin	In silico allicin induced S-thioallylation of SARS-CoV-2 main protease	2020-09-16		.txt	text/plain	3910	248	54	In the current report, using virtual screening methods, reactive sulfur species allicin is subjecting for covalent docking at the active site of SARS-CoV-2 M(pro) using PX-12 as a benchmark reference compound. Figure 1a shows the structure of SARS-CoV-2 M pro with free cysteine thiols and active site dyad residues. Figure 2b shows the formation of cysteine allyl disulfide at the Cys-145 residue of SARS-CoV-2 M pro after covalent docking with allicin. Figure 4b and c show the formation of cysteine allyl disulfide at Cys-85 and Cys-156 residue of SARS-CoV-2 M pro after covalent docking with allyl sulfenic acid. Table-S2 provides a summary of covalent docking of allicin/PX-12/allyl sulfenic acid at cysteine thiols of four different co-crystal structures of SARS-CoV-2 M pro . Figure 5b shows the sulfur mediated hydrogen bonding by the sulfur of allyl disulfide formed after covalent docking of allicin at the active site of SARS-CoV-2 M pro .	./cache/cord-033551-eojpkxz9.txt	./txt/cord-033551-eojpkxz9.txt