Shyamapada Mandal* and Manisha Mandal
University of Gour Banga, India. MGM Medical College, India
Scientific Tracks Abstracts: Gen Med (Los Angel)
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), aneuroprotective 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.
Shyamapada Mandal, Professor, Department of Zoology and Dean (Faculty of Science) University of Gour Banga, India, He is interested on infectious diseases, probiotics and genomics, bioinformatics and in silico drug development research. He did pre-PhD, PhD and post-PhD research under the guidance of Professor Nishith Kumar Pal at Calcutta School of Tropical Medicine, India. He has published 117 articles with eight book chapters. He is life member of IAMM and IASR, India and fellow member of SASS, India. Eight national academic and research awards have been conferred to him. He has guided 52 post graduate students; supervised three MPhil and three PhD students. Professor Mandal is among the world’s top 2% scientists as per the survey of the Stanford University, published in PLOS (Public Library of Science) Biology (October, 2020).
