Biochemistry Research International / 2023 / Article / Tab 1 / 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 1 Ligand numbers, PubChem CID, and binding energy of 50 alkaloids.
S/N L/N CID B.E 1 L -1182165 −8.5 2 L -2102115610 −7.9 3 L -3102115616 −7.8 4 L -4102115614 −7.7 5 L -542608134 −7.6 6 L -6102115592 −7.6 7 L -7220520 −8.5 8 L -8102115609 −7.4 9 L -9621853 −7.4 10 L -10102115619 −7.4 11 L -11536061 −7.3 12 L -125462444 −7.3 13 L -1310154 −7.3 14 L -14102115621 −7.2 15 L -15101821325 −7.1 16 L -16102115603 −8.2 17 L -173034034 −7.1 18 L -18102115620 −8.2 19 L -19969488 −7.1 20 L -206434971 −7.1 21 L -21102115604 −8.1 22 L -22102115615 −7.1 23 L -2321769952 −7.1 24 L -24185716 −7.1 25 L -25102115597 −8.0 26 L -26250873 −7.1 27 L -2714081836 −7.0 28 L -2873404 −7.0 29 L -29101288388 −7.0 30 L -30119204 −7.9 31 L -31102115590 −7 32 L -32611742 −6.9 33 L -3314488091 −6.9 34 L -345460437 −6.9 35 L -35235224 −7.9 36 L -366442501 −6.9 37 L -3714589893 −6.8 38 L -385321926 −6.8 39 L -39100978913 −6.8 40 L -40101285909 −7.9 41 L -4192759 −6.7 42 L -4221581112 −5.9 43 L -4311008336 −5.8 44 L -44121896 −5.7 45 L -45442651 −5.6 46 L -463083764 −5.6 47 L -47189721 −5.6 48 L -486430518 −5.6 49 L -49333469 −5.5 50 L -5011969631 −7.9
B.E, binding energy.