Melanoma Cancer Evaluation with ADME and Molecular Docking Analysis, DFT Calculations of (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl)-acrylate Molecule

Year 2024, Volume: 14 Issue: 3, 1186 - 1199, 01.09.2024

Kenan Gören , Mehmet Bağlan , Ümit Yıldıko

https://doi.org/10.21597/jist.1467666

Abstract

In this study, we performed HOMO-LUMO energy calculations, molecular electrostatic potential surface (MEPS), optimized molecular geometry using B3LYP, B3PW91 methods and 6-311G(d,p) basis set of the target molecule (E)-methyl 3-(1-(4-methoxybenzyl)-2,3-dioxoindolin-5-yl) acrylate (MMDA) that is an isatin derivative, nonlinear optics (NLO), NBO analysis to investigate the stability of the molecule as a function of both hyper-conjugative interactions, charge transfer within the molecule and charge delocalization, and Mulliken atomic charge structure were examined using the Gaussian 09 software, and the results were displayed. In this study, ADME analysis was performed to analyze the problem of our molecule finding application in the field, focusing on producing effective and harmless pharmacological drugs. Finally, molecular docking analysis of the examined compound on melanoma cancer were performed with two different enzymes (PDB:3OG7) and (PDB:5EG3), and docking scores and receptor models were given.

Keywords

DFT, Moleküler Docking, MEP, ADME, NBO

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