Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2

Future Journal of Pharmaceutical Sciences

Table 3 Molecular properties, drug-likeness, toxicity parameters, and the overall drug score of phytocompounds with the top 5 binding affinities and the standard references towards SARS-CoV-2 M^pro

Sl. No	Compound ID	Mol wt	cLogP	H-A	H–D	DL	MG	TG	RE	IT	Drug score
1	C_26	828.774	3.0928	17	11	− 3.9418	None	None	High	None	0.1106131
2	C_25	806.767	1.1416	17	11	− 3.7831	None	None	None	None	0.2135499
3	C_18	450.351	− 0.0954	12	8	0.32236	None	None	None	None	0.6301938
4	C_1	626.518	− 1.89	17	11	− 3.6941	None	None	None	None	0.2942673
5	C_5	432.380	− 0.078	10	7	− 1.9977	None	None	None	None	0.4577336
6	C_23	564.494	− 0.5393	14	8	− 2.2846	High	High	None	None	0.1216019
7	C_24	564.494	− 0.5393	14	8	− 2.2846	None	None	None	None	0.3377829
8	C_4	596.492	− 1.5868	16	10	0.38943	None	None	None	None	0.4808296
9	C_21	418.397	0.5121	9	5	− 3.7146	None	None	None	None	0.4171902
10	3WL	270.239	2.3357	5	3	0.28194	None	None	None	None	0.6981475
11	Carmofur	257.264	1.4226	6	2	− 13.647	High	None	High	None	0.16024

Mol wt. = Molecular weight; cLogP = partition coefficient between n−octanol and water; H−A = Hydrogen acceptor; H–D = Hydrogen donor; DL = Druglikeness; MG = Mutagenicity; TG = Tumorigenic; RE = Reproductive effective; IT = Irritant