Computational study of heterocyclic anticancer compounds through nbo method

Authors

  • Marzieh Shekarkhand Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
  • Karim Zare Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
  • Majid Monajjemi Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
  • Elham Tazikeh-Lemeski Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
  • Masoumeh Sayadian Department of Chemistry, Eslamshahr Branch, Islamic Azad University, Eslamshahr, Iran

DOI:

https://doi.org/10.5377/nexo.v35i01.13982

Keywords:

Heterocyclic Compounds, Anticancer drug, Aromaticity, DFT, NBO study, HOMO-LUMO

Abstract

In the present study NBO method  contain the HOMO and the LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO and LUMO) and Molecular Electrostatic Potential map of the compound was produced by using the π stacking of structures and anticancer activity of molecules. The NBO analysis was suggested that the molecular system contains π- π interaction, strong conjugative interactions and the molecule become more polarized owing to the movement of π-electron cloud from donor to acceptor. NBO, HOMO and LUMO energies, were investigated and Anticancer activity of Aromatic Heterocyclic compounds was investigated by NBO study and result was compared with our previous study about NICS and S-NICS of these 10 anticancer drug. the HOMO/LUMO gap of the heterocycle anticancer drug is significantly different from each other. The NBO method is used in both symmetric and asymmetric molecules and provides accurate information on the aromatics of the compound, especially the heterocyclic rings. It also provides accurate information in protected areas. Molecule 8 has the highest amount of HOMO and therefore aromaticity among the studied compounds which confirms the result of molecular orbital examination.

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Published

2022-04-06

How to Cite

Shekarkhand, M. ., Zare, K. ., Monajjemi, M. ., Tazikeh-Lemeski, E. ., & Sayadian, M. . (2022). Computational study of heterocyclic anticancer compounds through nbo method. Nexo Scientific Journal, 35(01), 367–381. https://doi.org/10.5377/nexo.v35i01.13982

Issue

Vol. 35 No. 01 (2022)

Section

Articles

License

Copyright (c) 2022 Universidad Nacional de Ingeniería

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