In silico pharmacology

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.

In silico pharmacology 2026 Oluwabusayo Esther Akinma, Olufemi Adebisi Akinola, Ifeoluwa Deborah Ojo et al.

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 Desmodium gangeticum's phytochemicals with dual monoamine oxidase‑B (MAO‑B) and 5‑hydroxytryptamine type 2A (5‑HT2A) modulating...