Studies on the Syntheses, Characterization, Docking-, DFT Analysis, Antimicrobial-, DNA Cleaving-, and Antituberculosis Screening of Tricyclic Pyrazole Derivatives

Author : P. Palanisamy, R. Subramanian, S. Nalini , S. Kumaresan

Six pyrazole derivatives have been synthesized from the key-intermediates 2,3-dihydrothiochromen-4-one and 3,4-dihydrobenzo[b]thiepin-5(2H)-one. These compounds have been characterized by IR, 1H-NMR, 13C-NMR, Mass, and CHN analysis. These are subjected to antimicrobial-, antituberculosis-. and DNA cleaving studies. The docking patterns for the pyrazole derivatives with 1M17 protein have been studied. DFT calculations were performed using Gaussian 09 software. Compound 6 has a lower binding energy (-218.45 Kcal/mol) and showed the highest antimicrobial- and antituberculosis activity. Chlorine-substituted pyrazole derivatives (5, 6, 9, and 10) completely cleaved the DNA compared to their nitro-substituted counterparts.

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