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Vol. 34 No. 9 (2022): Vol 34 Issue 9

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

https://doi.org/10.14233/ajchem.2022.23815
Anuruddha R. Chabukswar
Department of Pharmaceutical Chemistry, School of Pharmacy, Dr. Vishwanath Karad MIT World Peace University, Pune-411038, India
Rajesh B. Nanaware
Department of Pharmaceutical Chemistry, School of Pharmacy, Dr. Vishwanath Karad MIT World Peace University, Pune-411038, India
Swati Jagdale
Department of Pharmaceutics, School of Pharmacy, Dr. Vishwanath Karad MIT World Peace University, Pune-411038, India
Suraj B. Nanaware
Department of Pharmaceutics, Shri Bhairavnath Nisarg Mandals College of Pharmacy, Osmanabad-413501, India
Jaiprakash Sangshetti
Department of Pharmaceutical Chemistry, Y.B. Chavan College of Pharmacy, Aurangabad-431001, India

Corresponding Author(s) : Anuruddha R. Chabukswar

anuruddha.chabukswar@mitwpu.edu.in

Asian Journal of Chemistry, Vol. 34 No. 9 (2022): Vol 34 Issue 9

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.

Keywords

Lung cancer ADMET Enoyl-ACP reductase Indazole Molecular Docking VEGFR
R. Chabukswar, A., B. Nanaware, R., Jagdale, S., B. Nanaware, S., & Sangshetti, J. (2022). Molecular Docking Studies and in silico ADMET Screening of Indazole Scaffolds as VEGFR and Enoyl-ACP (CoA) Reductase Inhibitors. Asian Journal of Chemistry, 34(9), 2311–2317. https://doi.org/10.14233/ajchem.2022.23815
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