Pharmaceutical Evaluation of Caryophellene and Tetradecene from Alstonia Boonei Plant Against Hepatitis B Proteins

Student: Precious Emmanuel Osi (Project, 2025)
Department of Chemistry
Cross Rivers University of Technology, Calabar, Cross Rivers State

Abstract

This study was aimed at the pharmaceutical evaluation of caryophyllene and tetradecene derivative
from Alstonia boonei bark against hepatitis B proteins (6YBA, 1QKL), FMO analysis showed that
tetradecene has a lower energy gap of 1.550 eV compared to caryophyllene, which has an energy
gap of 6.004 eV, thus showing tetradecene to be more reactive. Furthermore, it was revealed by
the molecular docking analysis that caryophyllene on docking with the studied protein 1QKL,
stood out with a higher binding affinity of -6.3 Kcal/mol which beats that of tetradecene and the
standard drug. Contrarily, tetradecene showed the least binding affinity on docking with protein
6YBA having shown relatively low affinity of -3.8 Kcal/mol where caryophyllene has -5.5
Kcal/mol, and standard drug’s affinity of -6.8 Kcal/mol. Additionally, the ADMET studies
predicted inactive carcinogenicity, mutagenicity. And notably, it is indicative that caryophyllene
derivative from Alstonia boonei has likely inhibitory potential against hepatitis B virus.

Keywords
pharmaceutical evaluation caryophellene tetradecene alstonia boonei plant against hepatitis proteins
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