Phytochemical Profiling And Molecular Docking Analysis Of Ficus Religiosa Compounds Against Β2-Adrenergic Receptor

Abstract

Objectives: To perform comprehensive phytochemical profiling of Ficus religiosa bark extract using high-resolution liquid chromatography-mass spectrometry (HR-LCMS) and evaluate the binding interactions of identified compounds with β2-adrenergic receptor (PDB ID: 2RH1) through molecular docking analysis, thereby elucidating the molecular basis of its traditional therapeutic applications in respiratory and cardiovascular disorders.

Methods: Ficus religiosa bark was extracted using hydroalcoholic solvent followed by sequential fractionation through column chromatography. Phytochemical constituents were identified using HRLCMS with electrospray ionization. All identified compounds underwent molecular docking studies against β2-adrenergic receptor using AutoDock Vina. Drug-likeness was assessed using Lipinski's Rule of Five, while pharmacokinetic properties were predicted using ForceADME platform evaluating gastrointestinal absorption, blood-brain barrier permeability, P-glycoprotein substrate status, and cytochrome P450 inhibition potential.

Results: HRLCMS analysis identified 40 bioactive compounds with confidence scores ranging from 90.42% to 99.8%. Molecular docking revealed binding energies from -5.1 to -11.7 kcal/mol, with silibinin demonstrating strongest affinity (-11.7 kcal/mol), followed by ellagic acid (-10.5 kcal/mol) and quercitrin (-10.3 kcal/mol). Five compounds luteolin (-9.9 kcal/mol), apigenin (-9.5 kcal/mol), chrysin (-9.6 kcal/mol), naringenin (-9.3 kcal/mol), and genistein (-9.1 kcal/mol) exhibited optimal balance across binding affinity, zero Lipinski violations, high gastrointestinal absorption, and favorable bioavailability scores (0.55), with minimal cytochrome P450 inhibition.

Conclusion: This study provides molecular evidence supporting Ficus religiosa's traditional therapeutic efficacy, identifying five lead flavonoid compounds as promising β2-adrenergic receptor modulators with excellent drug-like properties and favorable pharmacokinetic profiles, warranting further in vitro receptor binding assays and in vivo efficacy evaluation for clinical translation as novel bronchodilators and cardioprotective agents.