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VOL. 7, ISSUE 2 (2025)
In-silico assessment of anti-asthmatic potential of Hydroalcoholic Extract of Corallocarpus Epigaeus rhizome (HAECER) phytoconstituents targeting β₂-adrenergic receptor and phosphodiesterase enzyme
Authors
Hema G*, Sivasubramanian P, Dhanusu Raman N, Ajith Kumar P, Subitcha Jabakani G, Rajadurai K
Abstract
Asthma is a chronic inflammatory disorder of the airways characterized
by bronchoconstriction and oxidative stress. The present in silico study
was designed to explore the anti-asthmatic and antioxidant potential of
phytoconstituents from the hydroalcoholic extract of Corallocarpus epigaeus
rhizome (HAECER). Five major bioactive compounds—γ-Sitostenone, Ergosterol
peroxide acetate derivative, Neophytadiene, Phenol
(3,5-bis(1,1-dimethylethyl)-), and 1,2,3-Benzenetriol triacetate—were subjected
to molecular docking against β₂-adrenergic receptor (PDB ID: 2RH1) and cyclic
nucleotide phosphodiesterase (PDB ID: 1ZKL) using PyRx AutoDock Vina. The
docking analysis revealed that γ-Sitostenone and Ergosterol peroxide acetate
derivative exhibited the strongest binding affinities (–9.4 and –9.7 kcal/mol)
with the lowest inhibition constants (0.13 µM and 0.079 µM), suggesting potent
dual activity through receptor activation and enzyme inhibition. Drug-likeness
analysis using Molinspiration confirmed that all compounds satisfied Lipinski’s
Rule of Five, indicating favorable pharmacokinetic and oral bioavailability
profiles. The strong correlation between binding energy and physicochemical
parameters supports their potential as lead compounds for anti-asthmatic drug
development. This study provides a computational basis for the traditional use
of C. epigaeus and encourages further in vitro and in vivo
validation.
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Pages:77-82
How to cite this article:
Hema G*, Sivasubramanian P, Dhanusu Raman N, Ajith Kumar P, Subitcha Jabakani G, Rajadurai K "<i>In-silico</i> assessment of anti-asthmatic potential of Hydroalcoholic Extract of <i>Corallocarpus Epigaeus</i> rhizome (HAECER) phytoconstituents targeting β₂-adrenergic receptor and phosphodiesterase enzyme". International Journal of Medical Science and Research, Vol 7, Issue 2, 2025, Pages 77-82
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