Нацеливание каннабиноидного рецептора 1 для многократного склероза: молекулярная стыковка и динамическое исследование берберина и кёркумина как потенциальных терапевтических агентов.
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Alrahimi Jehan
Аннотация
Оригинал публикации
Targeting cannabinoid receptor 1 for multiple sclerosis: molecular docking and dynamic insights of berberine and curcumin as potential therapeutic agents.
Multiple sclerosis (MS) is a chronic autoimmune disorder of the central nervous system characterized by demyelination, inflammation, and progressive neurodegeneration. Cannabinoid receptor 1 (CB1) plays a role in neuroprotection and modulation of inflammatory responses, making it a potential therapeutic target in MS. This study evaluated selected natural compounds as CB1 modulators using an integrated computational approach. Compounds were screened based on ADMET properties, followed by molecular docking and 100 ns molecular dynamics simulations. Berberine and curcumin demonstrated binding affinities of -7.9 kcal/mol and -9.4 kcal/mol, respectively. Key binding interactions involved residues VAL137, LEU404, PHE408, ARG405, and ARG409 for berberine, and MET363, LEU193, LEU359, TRP356, PHE189, PHE177, HIS178, PHE174, PHE379, ALA380, and SER383 for curcumin. Stability analyzes including RMSD, RMSF, secondary structure elements, and protein-ligand contacts, indicated stable complex formation. These findings suggest that berberine and curcumin may serve as potential lead candidates targeting CB1 and warrant further experimental validation in multiple sclerosis research.