IN SILICO DESIGN, SYNTHESIS AND IN VITRO ANTICANCER SCREENING OF NOVEL CHALCONE DERIVATIVES

C.V. Mohamed Shereefa, Neetha Thankachenb*, V. K. Kamalabhai Ammaa

ABSTRACT

Chalcone are the central core for a large variety of biological compounds. Chalcones show antibacterial, antifungal, anticancer and anti-inflammatory properties. The present work involved the design and development of Chalcone derivatives as anticancer agents. The preliminary in silico screening was done using molecular docking. All the proposed derivatives were docked with various protein targets obtained from PDB, using ARGUS LAB software and satisfactory docking energy scores were obtained. From the analogues showing highest energy score, eleven compounds were synthesized by conventional method. Purity of the compounds thus synthesized was ascertained by consistency in melting point and Rf value and were characterized by IR and NMR spectral studies. The anticancer activities of the selected analogues were determined by MTT Assay method using Human Colorectal Adenocarcinoma (HCT116) and Human Breast cancer Cell lines (MDA-MB-468). The derivatives showed moderate activity on both cell lines. It has been noticed that derivatives like BCCL and BCF having electro negative atoms like Chlorine and Fluorine as their substituent, possess more activity than derivatives like BCMO and BCM which possess electro positive groups like Methoxy and Methyl groups.

Keywords: Chalcone, MTT assay, MDA-MB-468, HCT116.