Molecular Docking Studies of Plant Derived Natural Products for the Treatment of Neurological Disorders

Author(s)

Jauhari, N., Saxena, S., Gupta, S., Bharadvaja, N.

Author's Affiliation

Abstract

Neurological disorders like Alzheimer’s disease, Parkinson’s disease, Amyotrophic Lateral Sclerosis, Schizophrenia and Major Depressive Disorder pose a major threat to lives of human beings and do not have a definite cure yet. Computational methods like Molecular Docking can help in the design of structure-based rational drugs for these types of disorders. Selected plant-derived compounds like Triterpenoids, Flavonoids, Capsaicinoids and other lead compounds that exhibit the potential to inhibit different enzymes or receptors and act upon targets in cellular pathways were subjected to molecular docking using HEX 8.0. Numerous enzymes and receptor proteins involved in cellular pathways of protein aggregation and degeneration of motor neurons like COX-2, NF-κB, Acetyl cholinesterase and D2-Dopamine receptor were docked. The main objective of the paper is to calculate interaction energies between natural compounds and these receptors was measured and compared using Hex 8.0 through molecular docking. This in-silico method adopted in the present study would thus help in identifying novel compounds for treatment of neurological disorders and subsequently development of drugs.

Keywords

Molecular Docking, Computational Methods, Neurological Disorders, Alzheimer’s Disease, Parkinson’s Disease, Schizophrenia, Drug Development

Cite This Article

Jauhari, N., Saxena, S., Gupta, S., Bharadvaja, N. (2016). Molecular Docking Studies of Plant Derived Natural Products for the Treatment of Neurological Disorders, International Journal for Pharmaceutical Research Scholars (IJPRS), 5(1), 259-268.