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New quinoline-based BODIPYs as EGFR/VEGFR-2 inhibitors: Molecular docking, DFT and in vitro cytotoxicity on HeLa cells

Lookup NU author(s): Rua Alnoman, Dr Julian Knight

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).

Abstract

© 2021 Elsevier BV. This paper reports quinoline-based BODIPYs as potential EGFR/VEGFR-2 inhibitors and their anticancer activities against Hela cells. Lipinski's drug likeness of compounds 1-3 was predicted revealing that they might exhibit promising physicochemical properties for oral bioavailability. The HOMO and LUMO energies were also calculated using DFT/RCAM-B3LYP method at CC-pVTZ. The EGFR/VEGFR-2 interaction was examined by molecular docking, suggesting that all compounds fitted into the pocket of VEGFR-2 within the key residues- Glu885, Cys919 and Asp1046. The binding energies calculated were in the order 3 ˃ 2 ˃ 1. The results suggested a greater binding affinity of VEGFR-2 in comparison to EGFR. The in vitro anticancer activity of the compounds 1 and 3 on the HeLa cells was evaluated, revealing significant reduction in cell viability as compared to control.

Publication metadata

Author(s): Alnoman RB, Parveen S, Khan A, Knight JG, Hagar M

Publication type: Article

Publication status: Published

Journal: Journal of Molecular Structure

Year: 2022

Volume: 1247

Print publication date: 05/01/2022

Online publication date: 23/08/2021

Acceptance date: 13/08/2021

Date deposited: 10/11/2021

ISSN (print): 0022-2860

ISSN (electronic): 1872-8014

Publisher: Elsevier BV

URL: https://doi.org/10.1016/j.molstruc.2021.131312

DOI: 10.1016/j.molstruc.2021.131312

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