Discovery and Synthesis of Pyrazole Derivatives As Anticancer Agent by Molecular Modelling

Posted: 11 Feb 2020

Date Written: February 8, 2020

Abstract

QSAR study of pyrazole as anticancer moiety was performed using accelrys discovery studio client (Version 2.1) as the modeling tool. A total 35 selected molecules were considered for the development of QSAR model. The statistical analysis performed revealed following observation; r2 = 0.884, r2 cross validated = 0.883, r2pred=0.99 and r2m=0.61. A total of 13 descriptors pruned on the study explained the structural correlation of pyrazole. The model developed can be used to predict efficacy of substituted pyrazole derivatives as anticancer agent. Sulforhodamine B (SRB) is known to play vital role in many cellular signaling pathways and hence is considered as a potent target for cancer. Inhibition of this protein has been reported to be beneficial by various workers. The activity is observed in the preliminary cytotoxic activity (SRB assay). Substituted pyrazole derivatives displayed the most potent inhibitory activity IC50 of 0.01 μM, which was comparable to the positive control letrazole. Antiproliferative assay indicating that some of the pyrazole derivatives own high antiproliferative activity against MCF-7. Compound PCP-102 showed better antiproliferative activity against MCF-7. Therefore, compound PCP-102 with potant inhibitory activity in tumor growth inhibition would be a potential anticancer agent.

Keywords: anti cancer, molecular modelling

Suggested Citation

Mistry, Nilam, Discovery and Synthesis of Pyrazole Derivatives As Anticancer Agent by Molecular Modelling (February 8, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3534712

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