Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents

Table 7 Pharmacokinetic (ADME) and Toxicity prediction results for the top screened compounds

Compound ID	LogS	Caco-2	HIA	PPB (%)	BBB	H-HT	DILI	Ames	SkinSen	LC50
MK1	−4.446	−4.548	0.004	96.33	0.114	0.97	0.989	0.964	0.309	5.021
MK2	−4.419	−4.531	0.003	96.01	0.088	0.973	0.99	0.969	0.307	5.304
MK3	−3.954	−4.491	0.01	92.57	0.116	0.97	0.995	0.982	0.579	4.51
MK4	−3.398	−4.474	0.004	87.78	0.146	0.98	0.993	0.985	0.476	4.464
MK5	−4.352	−4.515	0.004	95.68	0.178	0.97	0.993	0.966	0.387	4.888
MK6	−2.95	−4.464	0.004	82.65	0.078	0.979	0.99	0.989	0.363	4.578
MK7	−4.286	−4.492	0.005	94.80	0.09	0.97	0.99	0.977	0.334	5.059
MK8	−3.195	−4.496	0.004	85.68	0.165	0.971	0.994	0.989	0.555	4.321
MK9	−3.858	−4.526	0.006	81.82	0.074	0.986	0.991	0.991	0.398	4.518

LogS Logarithm of aqueous solubility (−4.5 to 0.5 log mol/L), Caco-2 human colon adenocarcinoma cell lines permeability (\(> -5.15\text{log cm}/\text{s}.\)), HIA Human intestinal absorption (0–0.3: excellent), PPB Plasma protein binding (> 80%), BBB Blood brain barrier penetration (0–0.3: excellent; 0.3–0.7: medium; 0.7–1.0: poor), H-HT The human hepatotoxicity (0–1), DILI Drug-induced liver injury (0–1), Ames The Ames test for mutagenicity(0–1), Skinsen Skin sensitization (0–1), LC50 Lethal concentration cause death after 96 h

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