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

Table 4

Molecular and pharmacokinetic properties of selected potential alkaloids.

L\N	MW (g/mol)	H. Ac	H. Do	Log Po/w	Log S	TPSA (Å^2)	BBB (+ve/−ve)	AOT	CAR	BA	PPB	Drug likeliness (no. of violation)
												L	G	V	E	M
L-1	369.4	7	2	0.00	−3.45	88.5	+	III	NC	0.55	1.00	0	0	0	0	0
L-7	394.5	5	0	3.00	−2.92	51.2	+	III	NC	0.55	0.71	0	0	0	0	0
L-16	305.4	3	2	2.39	−3.56	49.9	+	III	NC	0.55	1.04	0	0	0	0	0
L-18	354.4	5	2	0.00	−3.56	61.8	+	III	NC	0.55	0.94	0	0	0	0	0
L-21	363.4	5	2	0.00	−3.62	76.2	+	III	NC	0.55	1.19	0	0	0	0	0
L-25	366.4	5	1	1.59	−3.41	73.5	+	III	NC	0.55	0.90	0	0	0	0	0
L-30	279.3	3	0	3.08	−4.00	21.70	+	III	NC	0.55	0.91	0	0	0	0	0
L-35	279.3	3	0	3.08	−4.00	21.70	+	III	NC	0.55	0.91	0	0	0	0	0
L-40	327.3	5	0	3.32	−3.01	43.46	+	III	NC	0.55	0.91	0	0	0	0	0
L-50	351.3	7	2	2.93	−2.09	96.30	+	II	CA	0.55	0.66	0	0	0	0	0
D-1	602.6	13	4	−0.14	−3.47	204.0	+	III	NC	+	0.88	2	3	2	1	3
D-2	720.9	7	4	4.42	−3.88	148.12	−	III	NC	0.01	−	2	4	2	1	4
D-3	628.8	5	4	4.32	−4.81	272.27	−	III	NC	0.55	−	1	3	1	0	3
D-4	332.4	5	2	2.10	−2.50	169.93	−	III	NC	0.55	−	0	0	0	0	0
D-5	244.2	8	4	−3.01	−1.71	95.440	−	III	NC	0.55	−	0	1	1	1	0

D-1: remdesivir; D-2: ritonavir; D-3: lopinavir; D-4: oseltamivir; D-5: ribavirin; +: present; −: absent.