COMPUTATIONAL ANALYSIS OF PHYTOCOMPOUNDS PRESENT IN LEUCAS ASPERA TO TARGET PARKINSON’S DISEASE-CAUSING ALPHA-SYNUCLEIN
ASHTON MENEZES · Innovare Journal of Medical Sciences · 2022
Objective: Parkinson’s disorder is the second most prevalent neurodegenerative disorder in the world that manifests in both the motor and non-motor systems. The pathogenesis of the disorder involves alpha-synuclein in a variety of ways, and therefore, this protein can be appraised as a therapeutic target. In the present study, the bioactive phytocompounds from Leucas aspera were examined to establish their inhibitory activity against alpha-synuclein protein. Methods: In this study, ten phytocompounds were selected from L. aspera and their efficacy to counteract Parkinson’s disease (PD)-causing alpha-synuclein was evaluated. The study was done computationally using Indian medicinal plants, phytochemistry, and therapeutics and PubChem to source information and molecular structures of the phytocompounds. Several other tools were used for pharmacological assessment of these compounds under ADME properties and ProTox-II was used for toxicity prediction. Results: Molecular docking using PyRx and BIOVIA revealed that Baicalein and Leucasperones A were the best antagonists for 3Q25 Parkinson’s causing alpha-synuclein. Hence, these compounds can be used as potential candidates to produce drugs which help prevent PD. Conclusion: Since ancient times, plants have been used to cure several maladies. The phytochemical Baicalein and Leucasperones A present in L. aspera, bind to disease causing alpha-synuclein, and help in disease management.