Glide.

Mycobacterial enoyl acyl carrier protein reductase (InhA) is a clinically validated target for the treatment of tuberculosis infection, a disease that still causes the death of at least a million people annually. The current study aims to design and explore the possible mechanism of action of various furfuraldehyde formazans as direct inhibitors of InhA through molecular docking studies. A series of furfuraldehyde formazans were computationally designed and energy minimized. These compounds were docked into the active site of InhA (PDB code, 2NSD) using software Glide from the suite of Schrödinger. These compounds were identified as potential inhibitors of InhA on the basis of Glide Score (G-Score), hydrogen bonding (H-bond) and van der Waals (vdw) interaction between ligand and the receptor. Ten furfuraldehyde formazans displayed G-Scores (-7.351 to -9.148) higher than that of isoniazid (-7.250). These compounds have good hydrogen bonding and hence good affinity for the enzyme, when compared with isoniazid. Further, we plan to synthesize these compounds and screen them for antimycobacterial and enzyme inhibitory activity.