Synthesis, Docking and Molecular Dynamic Study of Hydrazones Compounds to Search Potential Inhibitor for Breast Cancer MCF7:(TJPS-2020-0222.R1)

Introduction Hydrazones have been reported for various biological activities, such as anticancer. The presence of azomethine group (-NHN=CH-) makes these compounds as one of important class in many synthetic products. Objective: The aim of this work is to explore the potential of halogenated hydrazones series as breast cancer inhibitors. Methods: In this study, some series of halogenated hydrazones have been synthesized through condensation reaction between halogenated benzaldehydes and phenylhydrazine under microwave irradiation. The structures of the halogenated hydrazoes were confirmed by UV, FTIR, NMR and GC-MS spectroscopic data. The in silico studies i.e. docking and molecular dynamic simulations were performed on these compounds (3a-3i) using CHARMM27 force field. Then druglikeness properties was calculated using Swiss-ADME server and the in silico toxicity prediction was performed using vNN-ADMET server. Result: Based on the combination of molecular docking, molecular dynamic, druglikeness properties, and in silico toxicity studies, the compounds 3d with chloro substituent in ortho position and compound 3i with bromo substituent in para position showed good potency as active inhibitors for MCF-7 with lowest toxicity risk. Conclusion: This strategy is an early stage for discover new drugs for then it can be used as breast cancer inhibitors.