A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Table 5

ADMET properties of the selected 10 ligands compared with 05 standard antivirals.

L/N	Human intestinal absorption (%)	Caco-2permeability	P-glycoproteininhibitor	P-glycoproteinsubstrate	Renal organic cation transporter	CYP3A4 substrate	Total clearance	AMES toxicity
L-1	99.045	1.319	No	Yes	No	Yes	1.001	No
L-7	96.125	1.143	Yes	Yes	Yes	Yes	0.996	No
L-16	95.321	1.289	Yes	Yes	Yes	Yes	1.245	No
L-18	94.340	1.069	No	Yes	No	Yes	0.962	No
L-21	94.862	1.212	Yes	Yes	Yes	Yes	1.250	No
L-25	98.662	1.025	No	No	Yes	No	0.502	No
L-30	96.771	1.716	Yes	Yes	Yes	Yes	1.023	Yes
L-35	96.771	1.716	Yes	Yes	Yes	Yes	1.023	Yes
L-40	95.009	1.245	No	No	No	Yes	1.140	No
L-50	71.228	0.375	No	Yes	No	No	0.443	Yes
Remdesivir	71.109	0.635	Yes	Yes	—	—	—	—
Ritonavir	96.388	1.196	No	Yes	Yes	Yes	0.607	No
Lopinavir	65.607	0.063	Yes	Yes	—	—	—	—
Oseltamivir	96.125	1.143	Yes	Yes	Yes	No	0.996	No
Ribavirin	96.125	1.143	Yes	Yes	Yes	No	0.996	No

—: not available.