Publication Type : Journal Article
Publisher : Journal of Molecular Structure
Source : Journal of Molecular Structure, Volume 1147, p.682-696 (2017)
Url : https://www.sciencedirect.com/science/article/pii/S0022286017309304
Keywords : 4-Thiazolidinones, Malononitrile, molecular dynamics
Campus : Kochi
School : School of Pharmacy
Center : Amrita Institute of Medical Science
Department : Pharmaceutical Chemistry & Analysis
Year : 2017
Abstract : Twenty novel 2-thioxo-1, 3-thiazolidin-4-one derivatives (5a-5t) were synthesized and evaluated for their antitubercular activity. The structure of the compounds was confirmed by IR, NMR and Mass Spectroscopy methods. In addition, single-crystal X-ray diffraction was performed for compound 5a. All the synthesized compounds were screened for their in-vitro antimycobacterial activity against MTB (H37RV, ATCC No: 27294) by Alamar Blue assay method. Compounds 5r, 5k, 5t displayed most potent in-vitro activity with MICs of 0.05, 0.1, 0.2 μg/ml concentrations respectively which are comparatively potent than the standards. Molecular docking and dynamics simulations were performed to find out the plausible mechanism of the titled compounds.
Cite this Research Publication : K. M. Noorulla, Suresh, A. Jerad, Devaraji, V., Bijo Mathew, and Umesh, D., “Molecular modeling of drug-pathophysiological Mtb protein targets: Synthesis of some 2-thioxo-1, 3-thiazolidin-4-one derivatives as anti-tubercular agents”, Journal of Molecular Structure, vol. 1147, pp. 682-696, 2017.