Computational Evaluation and in vitro Antiproliferative Study of Novel Substituted Rhodanine Derivatives (Research Article)

Author(s): Cici Mathew*, Nand Lal, Lakshmi S, Aswathy T R and Joyamma Varkey

Abstract: Aims: The present study aims to carryout molecular modelling with 3 different anticancer targets and in vitro evaluation of a series of 8 novel rhodanine derivatives. Methods: Various softwares like Chemsketch, Molinspiration, docking module LibDock using Discovery Studio 2021 were used for computational evaluation of the novel rhodanine derivatives. In vitro anticancer activity was evaluated against breast cancer (MDAMB 231) and cervical cancer (HeLa) cell lines. The cytotoxicity was evaluated by MTT assay method and IC50 was calculated. Results: Out of the 8 derivatives, compound 2h and 2e showed potent cytotoxicity. They also showed good binding affinity with different anticancer targets. Compound 2h showed IC50 < 62.5 μg/ml for both cell lines. The anticancer potential was confirmed by its good docking score and binding affinity of different anticancer targets were carried out by LibDock using Discovery Studio 2021. Conclusion: Novel synthesized rhodanine derivatives which could be developed into potent anticancer agents in future.

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