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The Thai Journal of Pharmaceutical Sciences

Abstract

Introduction: Hydrazones have been reported for various biological activities, such as anticancer. The presence of the azomethine group (-NHN=CH-) makes these compounds as one of the important classes 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 ultraviolet, fourier-transform infrared, NMR, and gas chromatography-mass spectrometry 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, drug-likeness properties were calculated using Swiss-ADME server and the in silico toxicity prediction was performed using vNN-ADMET server. Results: Based on the combination of molecular docking, molecular dynamic, drug-likeness 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.

Publisher

Faculty of Pharmaceutical Sciences, Chulalongkorn University

First Page

477

Last Page

486

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