• Kaviraj G K
• Dr. K. Rajathi

Parkinson’s disease is a neurodegenerative disorder that have emerged as among the serious health problems of the 21st century. One of the Pathological hallmarks of PD is alpha-synuclein (α-Syn) self-aggregation, the existence of intracytoplasmic inclusion bodies called Lewy bodies (LBs) and Lewy neurites (LNs) causes PD, which is a cause of neuronal death. The medicament currently used to treat Parkinson’s disease have limited efficacy and are associated with adverse effects. Natural products are one of the most indispensable to the continuance of life and conservative sources of medicines for treating neurological problems. This research was conducted with the overarching aim of discovering the potential phytocompounds from 22 locally available medicinal plants which is known for their Anti-Inflammatory, Anti-Oxidant, Antitumour, Anti-neurotoxic, Neuroprotective activity etc… which could be used to treat Parkinson’s Disease. IMMPAT and PubChem Database were used to retrieve the 3D structures of the phytocompounds. To analyse the neuroprotective effects of the phytocompounds, an extensive in-silico studies starting with molecular docking against Human Micelle-bounded Alpha Synuclein as a putative target for Parkinson’s disease with 856 compounds were conducted using PyRx software. The findings were compared with 4 standard drugs used for Parkinson’s disease using Discovery Studio 2021. The Lipinski Rule of Five, ADMET and CYP properties were assessed using SwissADME. The Phytocompounds Diosgenone,4-dimethyl-, Tigogenin and Ecliptalbine showed a strong affinity when compared with the standard drugs. Interaction of ligands with Alpha synuclein receptor showed a very strong affinity of -7.9 Kcal/mol for Diosgenone,4-dimethyl-, -7.6 Kcal/mol for Tigogenin and -7.4 Kcal/mol for Ecliptalbine respectively. By analyzing the ADMET and CYP properties of these compounds, it is suggested that Tigogenin has the potential to act as a Lead compound against α-Syn aggregation. Further the in vitro and in vivo studies are suggested to confirm the promising therapeutic capability.

Neuroprotective, PyRx, Parkinson’s disease, Phytocompounds, ADMET, CYP properties, drug-likeliness.

"In Silico DOCKING STUDIES IN IDENTIFICATION OF PHYTOCOMPOUNDS FROM SELECTED MEDICINAL PLANTS AS POTENT INHIBITORS OF ALPHA SYNUCLEIN AGGREGATION IN TREATMENT OF PARKINSON'S DISEASE.", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.11, Issue 3, page no.b413-b426, March-2024, Available :http://www.jetir.org/papers/JETIR2403152.pdf

"In Silico DOCKING STUDIES IN IDENTIFICATION OF PHYTOCOMPOUNDS FROM SELECTED MEDICINAL PLANTS AS POTENT INHIBITORS OF ALPHA SYNUCLEIN AGGREGATION IN TREATMENT OF PARKINSON'S DISEASE.", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.11, Issue 3, page no. ppb413-b426, March-2024, Available at : http://www.jetir.org/papers/JETIR2403152.pdf