Molecular Docking of Phytochemicals from Hyptis verticillata (Jacq) Against Follicle Stimulating Hormone Receptor (FSHR) and Luteinizing Hormone Receptor (LHR): Insights into Natural Fertility Modulation


Trends in Natural Products Research

Molecular Docking of Phytochemicals from Hyptis verticillata (Jacq) Against Follicle Stimulating Hormone Receptor (FSHR) and Luteinizing Hormone Receptor (LHR): Insights into Natural Fertility Modulation.

Emmanuel Markus Dearsly, Catherine Ironya-Ogar Ukam, Godwin Eneji Egbung, Eze Kingsley Chijioke: Oshatuyi Olukayode

  1. College of Natural and Applied Sciences, Salem University, Kogi State, Nigeria.
  2. Faculty of Basic Medical Sciences, University of Calabar, Calabar Nigeria.

 

Key words:

 Hyptis verticillata, phytochemicals, molecular docking, follicle-stimulating hormone receptor (FSHR), luteinizing hormone receptor (LHR).

 

*Corresponding Author: emmanueldearsly@gmail.com
DOI:https://doi.org/10.61594/tnpr.v7i3.2026.176

 

Page No: 298-306
Volume: 7, Issue 3, 2026
Trends in Natural Products Research
Copy Right: NAPREG

 

 

 

Abstract

Hyptis verticillata is widely recognized in traditional medicine for its reproductive and fertility-enhancing benefits, yet the molecular mechanisms underlying these effects remain largely unexplored. This study employed structure-based molecular docking to elucidate the possible interaction of key phytochemicals from H. verticillata with the Follicle Stimulating Hormone Receptor (FSHR) and Luteinizing Hormone Receptor (LHR), two central regulators of ovarian folliculogenesis and ovulation. A curated library of plant-derived compounds was screened using Autodocking Vina, followed by binding affinity evaluation, interaction profiling, and in silico drug-likeness assessment. Three phytochemicals including; R-R, E-trans-Phytol, 3a.4,5,6,7,7a-hexahydro-4,7-methanoindene, and 4,7-methano-1H-indene demonstrated the most favorable binding energies (−6.4 to −6.6 kcal/mol), The binding affinity of squalene (−5.4 kcal/mol) further supports moderate receptor compatibility among the plant constituents. ADMET predictions revealed acceptable pharmacokinetic characteristics for selected compounds, although several exhibited natural-product-typical deviations from classical drug-likeness rules. These findings provide the first computational evidence that H. verticillata harbors phytochemicals capable of engaging gonadotropic hormone receptors at meaningful affinity levels, offering a plausible molecular explanation for its ethnomedicinal use in fertility modulation.