Investigation of Phenanthrene-3-Ol and Tetrahydrofuran Derivative from Napoleonaeca Imperialis Against Breastcancer Related Proteins: Insilico

Student: Favour Chidimma Emeka (Project, 2025)
Department of Chemistry
Cross Rivers University of Technology, Calabar, Cross Rivers State

Abstract

ABSTRACT
This current study is aimed at investigating phenanthene-3-ol and tetrahydrofuran derivatives from Napoleonaeca imperialis seed against breast cancer related proteins: STWY and 3HBS, employing the insilico method. From the FMO analysis, it was observed that phenanthrene-3-ol was more reactive with an energy gap (Eg) of 0.555 eV while tetrahydrofuran is more stable with an Eg of 5.095 eV. Natural bond orbital (NBO) analysis revealed that with an E? of 1410.30 Kcal/mol phenanthrene-3-ol demonstrates a robust donor and acceptor interaction in comparison with 65.80 Kcal/mol obtained for tetrahydrofuran. In the molecular docking study, phenanthrene-
3-ol displayed a binding affinity of -3.2 Kcal/mol, while tetrahydrofuran showed a binding affinity of -5.2 Kcal/mol, compared to the standard drug Docetaxel, which had a binding affinity of -6.3 Kcal/mol for the protein STWY. For protein 3HB5, Docetaxel exhibited a higher binding affinity of -8.0 Kcal/mol, surpassing the -4.0 Kcal/mol for tetrahydrofuran and -6.7 Kcal/mol for phenanthrene-3-ol. ADMET studies revealed that both derivatives from Napoleoneaca imperialis possess good pharmacokinetic properties. Thus, the studied derivatives exhibit biological activities against selected breast cancer proteins and warrant further investigation.

Keywords
investigation phenanthrene-3-ol tetrahydrofuran derivative napoleonaeca imperialis against breastcancer related proteins
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