Molecular docking based screening of novel designed chalcone series of compounds for their anti-cancer activity targeting EGFR kinase domain

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Chennu Maruthi Malya Prasada RaoSyed Hussain Basha

Abstract

Epidermal growth factor receptors (EGFR) are critical for the growth of many tumors and expressed at high levels in about one third of epithelial cancers. Hence, blockade of the binding sites for EGFR has been hypothesized as an effective anti-cancer therapy. Chalcone derivative compounds have been shown to be highly effective anti-cancer agents, however there are still so many novel derivatives possible, one of which might get us the best targeted EGFR inhibitor. In this effort directed towards the discovery of novel, potent anti-tumor agents for the treatment of cancer, in the present study a library of novel chalcone series of compounds has been designed and evaluated for their anti-cancer activity targeting EGFR kinase domain using various computational approaches. Among the twenty five novel designed chalcone series of compounds, all of them have found to be successfully docking inside the active binding domain of EGFR receptor target with a binding energy in a range of -6.10 to -9.25 Kcal/mol with predicted IC50 value range of 33.50 micor molar to 164.66 nano molar respectively. On the other hand, calculated 2DQSAR molecular descriptor properties of the compounds showed promising ADME parameters and found to be well in co...Continue Reading

Citations

Apr 27, 2017·Tumour Biology : the Journal of the International Society for Oncodevelopmental Biology and Medicine·Jiansheng GaoHua Liu
Sep 17, 2019·Journal of Biomolecular Structure & Dynamics·Tanuja JoshiSubhash Chandra
Dec 20, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Menier Al-AnaziMelati Khairuddean
Mar 23, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Kanyani SangpheakThanyada Rungrotmongkol

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