Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of Justicia Secunda

Authors

  • B. Bako
    Computational, Astrochemistry and Bio-simulation Research Group, Federal University Wukari, Wukari, Nigeria
  • E. E. Etim
    Computational, Astrochemistry and Bio-simulation Research Group, Federal University Wukari, Wukari, Nigeria
  • J. P. Shinggu
    Computational, Astrochemistry and Bio-simulation Research Group, Federal University Wukari, Wukari, Nigeria
  • S. S. Humphrey
    Computational, Astrochemistry and Bio-simulation Research Group, Federal University Wukari, Wukari, Nigeria
  • L. J. Moses
    Computational, Astrochemistry and Bio-simulation Research Group, Federal University Wukari, Wukari, Nigeria
  • M. E. Khan
    Department of Chemistry, Federal University Lokoja, Kogi, Nigeri

Keywords:

Justicia secunda, Lupeol, Quantum chemical Calculations

Abstract

The discovery of lupeol, a triterpenoid compound (C30H50O), in the ethyl acetate leaf extract of Justicia secunda (Blood root), has opened doors to extensive research and development opportunities in natural product-based pharmaceuticals. Lupeol’s versatile pharmacological properties, including anti-inflammatory, anticancer, antidiabetic, and antiviral effects, make it a compelling candidate for drug development. To fully harness its potential, a comprehensive understanding of lupeol’s structural and chemical attributes is crucial. Through quantum chemical calculations using the GAUSSIAN 09 suite of programs, we determined the optimized geometry, IR frequencies, bond distances (R), bond angles (A), dipole moments, HOMO-LUMO and other molecular parameters for this solitary molecule. The remarkable accuracy and reliability of computational techniques in predicting the properties of systems and reactants are evident in the consistently favorable results. A strong concordance and consistency between the experimental and computational outcomes further reinforces the credibility of our findings. This study offers a means to explore lupeol’s molecular behavior, providing insights that can guide future drug development efforts rooted in this promising natural compound.

Dimensions

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Graphical Abstract

Published

2024-07-07

How to Cite

Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of Justicia Secunda. (2024). Journal of the Nigerian Society of Physical Sciences, 6(3), 1995. https://doi.org/10.46481/jnsps.2024.1995

Issue

Volume 6, Issue 3, August 2024

Section

Chemistry
Copyright & Licensing

Copyright (c) 2024 E. E. Etim, B. Bako, J. P. Shinggu, S. S. Humphrey, L. J. Moses, M. E. Khan

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Quantum chemical calculations of lupeol (C30H50O) isolated from the ethyl acetate leaf extracts of Justicia Secunda. (2024). Journal of the Nigerian Society of Physical Sciences, 6(3), 1995. https://doi.org/10.46481/jnsps.2024.1995

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