Biochemistry Research International / 2023 / Article / Tab 4 / 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 4 Molecular and pharmacokinetic properties of selected potential alkaloids.
L\N MW (g/mol) H. Ac H. Do Log Po/w Log S TPSA (Å2 ) BBB (+ve/−ve) AOT CAR BA PPB Drug likeliness (no. of violation) L G V E M L -1369.4 7 2 0.00 −3.45 88.5 + III NC 0.55 1.00 0 0 0 0 0 L -7394.5 5 0 3.00 −2.92 51.2 + III NC 0.55 0.71 0 0 0 0 0 L -16305.4 3 2 2.39 −3.56 49.9 + III NC 0.55 1.04 0 0 0 0 0 L -18354.4 5 2 0.00 −3.56 61.8 + III NC 0.55 0.94 0 0 0 0 0 L -21363.4 5 2 0.00 −3.62 76.2 + III NC 0.55 1.19 0 0 0 0 0 L -25366.4 5 1 1.59 −3.41 73.5 + III NC 0.55 0.90 0 0 0 0 0 L -30279.3 3 0 3.08 −4.00 21.70 + III NC 0.55 0.91 0 0 0 0 0 L -35279.3 3 0 3.08 −4.00 21.70 + III NC 0.55 0.91 0 0 0 0 0 L -40327.3 5 0 3.32 −3.01 43.46 + III NC 0.55 0.91 0 0 0 0 0 L -50351.3 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.