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

Table 5 Docking interactions result of the reference, screened and co-crystallize ligands with amino acid residues of target proteins

Compound	PDB ID-2NSD				PDB ID-4FDO
Compound	H-bond	П- σ	П- П stacked	П-alkyl	H-bond	C-H bond	П-alkyl	П- П stacked	Alkyl
56	Arg173,Glu169, Ser166	Val163	Phe108	Ala154	–	Ser228, Lys134,Tyr415,Gly321	Arg58,Val365	–	Leu365,Arg58
MK3	Ile194	–	Phe149, Ile194	Pro193, Met199, Met161	Asn135,Asn144	Thr225,Glu190,Gly140	Tyr226, Ala139	His145	–
Co-crystallize ligand	Ile194	Ile21	–	Ala157, Ile215	Trp16, Lys418	Gly321,Thr118, Phe320,Trp230, Gly117, Ile131, Pro116,Ala117, Ser59	Val365,Leu363, Leu317	Tyr60	Val121

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