In Silico Characterization of Desmodium gangeticum Compounds as Dual Modulators of MAO-B and 5- HT2A in Parkinson’s Disease: An Integrated Approach Combining Molecular Docking, ADMET Profiling, MM-GBSA, QSAR Modeling, and Molecular Dynamics Simulation
Abstract
<title>Abstract</title> <p> Management of Parkinson's disease (PD) is challenging: dopaminergic treatments alleviate motor symptoms but exacerbate psychosis, while antipsychotics alleviate hallucinations but exacerbate motor symptoms. To tackle this problem, we combined the in-silico profiling of <italic>Desmodium gangeticum's</italic> phytochemicals with dual monoamine oxidase‑B (MAO‑B) and 5‑hydroxytryptamine type 2A (5‑HT2A) modulating activity. Docking studies suggested Desmodin and 5,7,2′,4′‑Tetrahydroxy‑6‑prenylisoflavanone as potential MAO‑B modulators and N, N‑Dimethyltryptamine and Tryptamine as 5‑HT2A modulators. ADMET profiling revealed promising central nervous system (CNS) drug-likeness, adequate blood-brain barrier penetration and tolerability. Toxicity prediction showed non-toxicity towards hepatotoxicity, mutagenicity and carcinogenicity. MM-GBSA calculations and molecular dynamics studies supported strong interactions and AutoQSAR indicated bioactivity. Thus, these findings indicate that metabolites of <italic>D. gangeticum</italic> are potentially effective bi-therapy molecules to treat the motor and neuropsychiatric symptoms of PD. These phytochemicals need experimental research to advance their development as safer and multi‑targeted drug candidates for clinical trials. </p>
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