Literature summary for 3.4.22.69 extracted from

Tiyoula, F.T.; Aryapour, H.
Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations (2022), PLoS One, 17, e0263251 .

Inhibitors

Inhibitors	Comment	Organism
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one	in the binding pose, the 1,4-dimethylpiperazine fragment has only pi-sulfur interaction with Met165, the pyrrolo[2,3-b] pyridine fragment of the inhibitor is in van der Waals and amino-pi interactions with Asn142, van der Waals interaction with Glu166, and has polar-pi interaction with Ser144 and cation-pi interactions with His163	Severe acute respiratory syndrome coronavirus 2
N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide	compound shows a broad spectrum of anti-viral activities. Water molecules enter the free binding S regions and weaken protein-inhibitor fundamental interactions gradually. N142, G143, and H163 are the essential residues, which cause key protein-ligand interactions	Severe acute respiratory syndrome coronavirus 2
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide	noncovalent inhibitor, evaluation of unbinding pathways	severe acute respiratory syndrome coronavirus
N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide	noncovalent inhibitor, evalutation of unbinding pathways, Met49 and Gln189 are important residues for interactions	severe acute respiratory syndrome coronavirus

Organism	UniProt	Comment	Textmining
severe acute respiratory syndrome coronavirus	P0C6U8	replicase polyprotein 1a	-
Severe acute respiratory syndrome coronavirus 2	P0DTD1	replicase polyprotein 1ab	-