1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
IN-SILICO STUDY OF HERBAL COMPOUNDS AS NOVEL MAO-B INHIBITOR FOR PARKINSON’S DISEASE TREATMENT
Paper ID : 1191-ICB10
Authors:
افسانه حسینی *1, محمد رضا زمانی2, فاطمه حیدریان نائینی1, علیرضا منصوریان3, علی شمسی4
1موسسه نوردانش
2پژوهشگاه ژنتیک
3موسسه نور دانش
4موسسه فن و دانش
Abstract:
Parkinson disease (PD) is the second most common neurodegenerative disorder.Monoamine oxidase B (MAOB) is expressed in the mitochondrial membrane and has a key role in degrading various neurologically active amines such as benzylamine, phenethylamine and dopamine with the help of Flavin adenine dinucleotide (FAD) cofactor and have important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system. 3D structure of MAOB were used from PDB database and are available with PDBID (2V5Z). Some novel herbal bioactive compounds have been reported to be useful in neurodegerative disorders, depression and have antioxidative property. Docking was successfully performed for MAO B protein with 35 herbal compounds and active site coordination was found to be similar as the template residues involved in binding with experimentally used inhibitors. The binding affinities computed using autodock-vina are shown to be non-reliable. To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. According to the above, it was found that herbal compounds (coumarin, Vanilic acid, Cinnamic acid, Isoferulic acid) can have a significant effect in the treatment of Parkinson's disease.
Keywords:
Parkinson disease, modeling, Monoamine oxidase B inhibitor, docking, Herbal compounds
Status : Paper Accepted (Poster Presentation)