Spectroscopic, molecular structure electronic topology surface and pharmaceutical investigation of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde by quantum computation-Prediction of antitumor activity

Abstract

The current theoretical work interprets the optimized structure of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde [4CMI3C] by vibrational assignments that were theoretically assessed using the B3LYP 6–311 ++ G(d,P) level basis set. The structure was optimized with Gaussian 09 and the binding parameters were investigated. FT-IR and FT-RAMAN theoretical spectra of 4 CMIC3 were depicted and their spectroscopic calculations were verified. The three-dimensional charge circulation areas of the molecule, together with its electrophilic and nucleophilic sites, are all determined by molecular electrostatic potential (MEP). Frontier molecular orbitals are required for the molecule's stability and chemical reactivity. Natural bonding orbitals (NBO) are used to join up the fragments' bonds. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory and the results shows that the title molecule exhibits a non-linear property. The weak interaction and complex bonding zones have been studied using wave function analysis. The absorption spectra were computationally analyzed using UV–Vis spectra with various solvents utilizing TD-DFT method. The Lipinski rule of five stated that the title chemical explores a pharmacological profile. To execute protein-ligand binding with certain proteins that have already undergone processing in tumour cells, the AUTODOCK program is used. Additionally, title compound bioactive score and molecular docking properties are correlated with the FDA approved anti-tumor drug.

Keywords

• Dft
• Nbo
• Mep
• Molecular docking
• Solvation