Molecular Docking Studies and in silico ADMET Screening of Indazole Scaffolds as VEGFR and Enoyl-ACP (CoA) Reductase Inhibitors

Abstract

Lung cancer is expected to account for 11.4 % of the cancer burden in 2020, with an estimated 2.2 million new cases diagnosed and 1.8 million deaths occurring. Non-small-cell lung cancer accounted for approximately 85% of newly diagnosed lung cancer cases. In non-small cell lung cancer and tuberculosis level of vascular endothelial growth factor was found to be elevated, which induces angiogenesis. In this study molecular docking analysis along with pharmacokinetic/ADMET and drug likeness prediction were carried out to evaluate the newly designed indazole scaffolds as potent VEGFR and Enoyl-ACP (CoA) reductase enzyme inhibitors. Out of 11 screened compounds, two compounds having good scores (-7.72 and -7.54 kcal/mol) emerged as effective and potent VEGFR-2 inhibitors and three compounds showed highest binding affinities (-8.30, -7.76, -7.62 kcal/mol) with Enoyl-ACP. This study reveals that, newly designed indazole compounds could be the potential drug of choice against non-small cell lung cancer and tuberculosis.