Biochemistry Research International / 2023 / Article / Tab 5 / Research Article
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 -199.045 1.319 No Yes No Yes 1.001 No L -796.125 1.143 Yes Yes Yes Yes 0.996 No L -1695.321 1.289 Yes Yes Yes Yes 1.245 No L -1894.340 1.069 No Yes No Yes 0.962 No L -2194.862 1.212 Yes Yes Yes Yes 1.250 No L -2598.662 1.025 No No Yes No 0.502 No L -3096.771 1.716 Yes Yes Yes Yes 1.023 Yes L -3596.771 1.716 Yes Yes Yes Yes 1.023 Yes L -4095.009 1.245 No No No Yes 1.140 No L -5071.228 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.