COMPARATIVE MOLECULAR DOCKING STUDIES AND STRUCTURAL PREDICTION OF PLANT COMPOUNDS ON LRRK2Abstract
Neurodegenerative disease is the condition of brain cells that lose of its ability to generate the neurotransmitters and this leads to the accumulation of proteins in the brain. These condition causes memory loss and problems in the cognitive functions. Neurological diseases are characterized by four major types such as Alzheimer’s disease, Parkinson’s disease, Huntington disease, Amyotrophic lateral sclerosis. Parkinson’s disease is a second neurological disorder, characterized by a selective loss of dopaminergic neurons in the substantianigra, causing a subsequent reduction of dopamine levels in the striatum. Loss of dopaminergic neurons in striatum causes imbalance of neurotransmitters like acetylcholine and dopamine, resulting in the Parkinson’s disease. Tremor, rigidity, dyskinesia are the primary symptoms and memory loss, sleeps disorders, cognitive impairments are the secondary symptoms of Parkinson’s. Aim: To investigate the structural changes in silico docking was performedwith target protein LRRK2 with the following compounds theaflavin, baicalein, sesamol, tenuigenin, gastrodin, phloroglucinol and L-DOPA. Methods: The in silico docking was carried out using autodock version 4.2. Rasmol tool was used to visualize the protein structures. Results: The docking energy of L-DOPA with LRRK2 showed binding energy-4.97 Kcal/mol, theaflavin-7.19 Kcal/mol, baicalein-7.4 Kcal/mol, sesamol-4.99Kcal/mol, tenuigenin-7.9 Kcal/ mol, gastrodin-6.02 Kcal/mol and phloroglucinol as binding energy-4.99 Kcal/mol. Conclusion: These results indicate that the natural plant compounds have more affinity and interact with LRRK2 in a better manner compared to the L-DOPA the standard drug. Therefore natural plant compounds may be helpful in the treatment of Parkinson’s disease.
P. Jayanthi * and K. Vijayalakshmi
Department of Biochemistry, Bharathi Women’s College, Chennai, Tamil Nadu, India.
24 August, 2017
28 December, 2017
06 January, 2018
01 June, 2018