Shyamapada Mandal
University of Gour Banga, India
Title: Inhibition of parkinson’s disease associated protein hCOMT by bacopa monnieri bioactive compounds-in silico approaches through molecular docking, dynamic simulation and ADMET profiling
Biography
Biography: Shyamapada Mandal
Abstract
Among the aging people neurodegenerative disorders including Parkinson’s disease is of great concern, because of lack of standard cure, and side effects of the currently available medications treating the symptoms of the disease. This suggests the need of new medication for Parkinson’s disease. Brahmi (Bacopa monnieri), a neuroprotective herb, plays a vital role in the treatment of cognitive and aging related disorders, in Ayurvedic medicine. We have assessed Bacopa monnieri bioactive compounds to decipher the inhibition capacity against Parkinson’s disease protein, compared to the currently available Parkinson’s disease medicine, levodopa, by ADMET analysis, molecular docking and dynamic simulation studies. To achieve this goal, we have performed docking of four Bacopa monnieri derived chemical compounds, such as brahmic acid, rosavin, wogonin and oroxindin, compared to levodopa (3D structures downloaded from PubChem), to human catechol O-methyltransferase (hCOMT: PDB ID: 3BWM). The docked protein-ligand complex generated binding energy of -6.6, -7.2, -7.2, -7.7 and -6.1 kcal/mol for brahmic acid, rosavin, wogonin, oroxindin and levodopa, respectively, against hCOMT through hydrogen bond formation and hydrophobic interactions. We have also performed molecular dynamic simulation to authenticate the formation of thermodynamically stable protein-ligand complex due to low free binding energy, and checked the quality of hCOMT structure through Ramachandran plot analysis. Based upon the drug-likeness property, oral bioavailability and ADMET profiles of the Bacopa monnieri derived chemical ligands might be useful in the preparation of biotherapeutics for Parkinson’s disease.