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Fig. 7 | BMC Chemistry

Fig. 7

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

Fig. 7

a–f Docking interactions with InhA (PDB ID: 2NSD) a Docking interaction diagram of Reference ligand (56) b Docking interaction diagram of Identified hit (MK3) c Docking interaction diagram of Co-crystallize ligand; Docking interactions with DprE1 (PDB ID: 4FDO) d Docking interaction diagram of Reference ligand (56) e Docking interaction diagram of Identified hit (MK3) f Docking interaction diagram of Co-crystallize ligand. H-bond shown as bold green line, light green indicates carbon hydrogen bond, purple colour bond is П- σ interaction, dark pink bond is П- П stacked interaction, light pink indicates П-alkyl interaction with amino acid residues

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BMC Chemistry

ISSN: 2661-801X

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