Paper Title
The Crucial Binding Characteristic of 4-Thiazolidinone (Rhodanine) Derivatives with Inha Based on Molecular Docking Calculations

Abstract
Mycobacterium tuberculosis InhA has been identified to be one of the potentially underexploited drug targets in of anti-tuberculosis drug discovery. This research, molecular docking calculations using Autodock4.2 program was used to study the binding mode and binding interactions between 4-thiazolidinone (rhodanine) derivatives and InhA. The obtained results showed that the molecular docking calculation was reliable to predict the binding mode and binding interactions with RMSD of 0.47 angstrom. The crucial interactions of 4-thiazolidinone (rhodanine) derivatives in the binding pocket are hydrogen bond interaction between R substituent with Tyr158, Glu219 and NAD+ cofactor of InhA. Moreover, hydrophobic interactions with Met103, Met165, Ala157, Tyr158 and Met161 leading to increasing of InhA inhibitory activity. Therefore, molecular docking calculations aids to a better understand the structural basis of 4-thiazolidinone (rhodanine) derivatives to rational design more potent InhA inhibitors as potential anti-tuberculosis agents. Keywords - Mycobacterium tuberculosis, InhA, Molecular docking calculations.