In Silico and In Vitro methods in the characterization of Beta-Carotene as pharmaceutical material for the management of cholinergic neurotoxicity-associated neurovascular disorders

Molecular docking is widely used in the assessment of the therapeutic potential of pharmaceutical agents. The binding properties of beta-carotene (BC) to acetylcholine esterase (AChE) proteins were characterized using the molecular docking method. The mechanism of AChE inhibition was assessed by an experimental in vitro kinetic study. In addition, the role of BC action was tested by the zebrafish embryo toxicity test (ZFET). The results of the docking ability of BC to AChE showed significant ligand binding mode. The kinetic parameter, i.e., the low AICc value shown as the compound was the competitive type of inhibition of AChE. Further, BC also showed mild toxicity at a higher dose (2200 mg/L) in ZFET assessment with changes in biomarkers. The LC50 value of BC is 1811.94 mg/L. Acetylcholine esterase (AChE) plays a pivotal role in the hydrolysis of acetylcholine, which leads to the development of cognitive dysfunction. BC possesses the regulation of acetylcholine esterase (AChE) and acid phosphatase (AP) activity to prevent neurovascular dysfunction. Therefore, the characterization of BC could be used as a pharmaceutical agent for the treatment of cholinergic neurotoxicity-associated neurovascular disorders such as developmental toxicity, vascular dementia, and Alzheimer's disease due to its AChE and AP inhibitory actions.

Dr. Ramesh is ambitious and always looks for innovations in integrated drug discovery & development. He acquired his Ph.D. in pharmaceutical sciences, specializing in medicinal chemistry, from the National Institute of Pharmaceutical Education and Research (NIPER), Mohali. Further, he gained post-doctoral research experience from University of KwaZulu-Natal (UKZN), Durban, South Africa. During his research career, he worked on a challenging industrial project entitled “Drug Metabolism and Disposition” sponsored by Eli Lilly, Indianapolis, USA. He has professional experience in post-doctoral research, industry, and academia. The main area of his research is focused on optimizing pharmacodynamics and pharmacokinetics (ADMET) profiles of therapeutically important molecules against various diseases using sophisticated drug discovery techniques and tools. The outcome of his research work has been published in several high-impact international journals. The H-index of his profile is 21.