Molecular modeling of drug-pathophysiological Mtb protein targets: Synthesis of some 2-thioxo-1, 3-thiazolidin-4-one derivatives as anti-tubercular agents
| Autor: | Devi Umesh, Ayyadurai Jerad Suresh, Vinod Devaraji, K.M. Noorulla, Bijo Mathew |
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| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
Drug Molecular model Stereochemistry medicine.drug_class media_common.quotation_subject Antimycobacterial 01 natural sciences Analytical Chemistry Inorganic Chemistry Mycobacterium tuberculosis 03 medical and health sciences chemistry.chemical_compound medicine Anti tubercular Spectroscopy media_common Malononitrile biology 010405 organic chemistry Chemistry Organic Chemistry biology.organism_classification In vitro 0104 chemical sciences Alamar blue 030104 developmental biology |
| Zdroj: | Journal of Molecular Structure. 1147:682-696 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.07.009 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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