Prediction of Prospective Anti-Parkinson Phytochemicals using Prediction of Activity Spectra of Substances Software to Justify 3R’s Ethics of In Vivo Evaluation

Abstract

Background: Parkinson’s disease (PD) is a chronic progressive devastative disorder of neurons characterized by
a muscle rigidity, tremors, bradykinesia etc. In present scenario, it is affecting more than 1% population above 50
years of age and hence is an important concern in society. Advancement in research field in recent decades has
led to upsurge the use of animals for evaluation of new drugs. Objective: In contemplation of upward trend in
use of animals, PASS (prediction of activity spectra of substances), a web tool, provides an informative prediction
data for different pharmacological activity of compounds without using the animals which justifies the 3R’s
ethics (Reduction, Replacement, and refinement) to be followed for in vivo evaluation. Methods: For prediction
of pharmacological activities of anti-parkinson compounds, canonical smiles of phytochemicals were obtained
from Pubmed and used in the software for prediction of relevant pharmacological activity so that phytochemicals,
showing best results can be further explored for in vivo evaluation against PD. Using PASS online software,
biological activity spectra for nine different activities related to Parkinson’s disease for selected phytochemicals
was predicted and compared with marketed compounds. Result: Out of selected phytochemicals, scopolamine
and atropine have shown highest antiparkinsonian activities. Piperine was also found to have antiparkinsonian
activity. Elaeocarpine, harmine and oxyresveratrol have found to have comparable activity for this condition.
Conclusion: This article describes the utility of PASS to justify the 3R’s concept which is to be followed for the
further in vivo exploration of compounds.