Discovery of new thiazolidine-2,4-dione derivatives as potential VEGFR-2 inhibitors: In vitro and in silico studies

• DOI: 10.1016/j.heliyon.2024.e24005
• Publication Date: 2024-01-12T16:10:49Z
• Authors: Ibrahim H. Eissa; Hazem Elkady; Mahmoud Rashed; Alaa Elwan; Mohamed Hagras; Mohammed A. Dahab; Mohammed S. Taghour; Ibrahim M. Ibrahim; Dalal Z. Husein; Eslam B. Elkaeed; Hanan A. Al-ghulikah; Ahmed M. Metwaly; Hazem A. Mahdy
• Keywords: Docking (animal); IC50; Molecular model

In this study, a series of seven novel 2,4-dioxothiazolidine derivatives with potential anticancer and VEGFR-2 inhibiting abilities were designed synthesized as inhibitors. The compounds tested in vitro for their to inhibit the growth HepG2 MCF-7 cancer cell lines. Among tested, compound 22 (IC50 = 0.079 μM) demonstrated highest anti-VEGFR-2 efficacy. Furthermore, it significant anti-proliferative activities against 2.04 ± 0.06 1.21 0.04 M). Additionally, also increased total apoptotic rate lines cycle arrest at S phase. As well, computational methods applied study VEGFR-2-22 complex molecular level. Molecular docking dynamics (MD) simulations used investigate complex's structural kinetic characteristics. DFT calculations further revealed electronic properties 22. Finally, ADMET toxicity tests performed indicating likeness proposed be drugs. results suggest that displays promise an effective treatment can serve model future modifications biological investigations field.