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Vol. 34 No. 12 (2022): Vol 34 Issue 12, 2022

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Design, Synthesis and Molecular Docking of Thiophene Derived Benzodiazepines as Anticancer Agents

https://doi.org/10.14233/ajchem.2022.24028
K. Ishwar Bhat
Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, Nitte (Deemed to be University), Paneer, Deralakatte575018, India
Chinchumol Cyriac
Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, Nitte (Deemed to be University), Paneer, Deralakatte575018, India
K.V. Vijaybhasker
Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal-576104, India

Corresponding Author(s) : K. Ishwar Bhat

bhatishwark@nitte.edu.in

Asian Journal of Chemistry, Vol. 34 No. 12 (2022): Vol 34 Issue 12, 2022

Abstract

A new series of 1,4-benzodiazepines were synthesized based on the results of molecular docking. The designed compounds were docked in the groove of binding sites present in human estrogen receptor 2IOK and EGFR receptor 4WKQ. The physico-chemical properties, Lipinski’s Rule of 5 and ADMET properties were calculated for the compounds by using the Qikprop application in Schrödinger software and on the basis of molecular docking fifteen compounds were designed. Because of poor yield in some cases, only ten compounds have been synthesized. All the newly synthesized compounds were established based on IR, 1H NMR and mass spectral data. The new compounds were screened for in vitro anticancer activity. Among all the compounds, compound BZ4 had the highest binding energies and showed the potential cytotoxicity when screened for anticancer activity by MTT assay.

Keywords

Chalcones Molecular docking Anticancer studies 1,4-Benzodiazepines
Ishwar Bhat, K., Cyriac, C., & Vijaybhasker, K. (2022). Design, Synthesis and Molecular Docking of Thiophene Derived Benzodiazepines as Anticancer Agents. Asian Journal of Chemistry, 34(12), 3374–3382. https://doi.org/10.14233/ajchem.2022.24028
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