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IN SILICO DESIGNING AND SYNTHESIS OF TRIPHENYL PYRAZOLE DERIVATIVES AS ANTINEOPLASTIC AGENTS. Upendra K. Jain, Richa K. Bhatia, Maninder Kaur, Raghuram Rao Akkinepally, Ranjit Singh, Pran Kishore Deb, Venkat Rao Kaki

IN SILICO DESIGNING AND SYNTHESIS OF TRIPHENYL PYRAZOLE DERIVATIVES AS ANTINEOPLASTIC AGENTS.

Upendra K. Jain, Richa K. Bhatia, Maninder Kaur, Raghuram Rao Akkinepally, Ranjit Singh, Pran Kishore Deb, Venkat Rao Kaki

International Journal of Natural Product Science 2012: Spl Issue 1:120.

Abstract(RBIP-120)

Pyrazole is a unique template that is associated with wide variety of biological functions. Some novel triphenyl-1H-pyrazole derivatives have been designed (4a-f) based on the in silico docking studies using the crystal structure of interleukin-1beta convertase (caspase-1) (PDB ID: 1BMQ) employing GLIDE v5 XP docking program (Schrodinger Inc.). All the designed compounds showed binding affinities with the crucial amino acid residues on par with the reference standard. Compounds which were predicted to have good binding affinity (docking score) were considered for synthesis following the appropriate scheme
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