Potential of Prediction of Activity Spectra of Substances Software to Justify 3Rs Ethics for In Vivo Anti-Alzheimer’s Studies of Phytochemicals

Abstract

Context: Alzheimer’s disease (AD) is a progressive neurodegenerative disorder having important concern in today’s society. The prediction of activity spectra of substances (PASS) software allows prediction of the pharmacological activity on behalf of canonical simplified molecular-input line-entry system (SMILES) of the substance. PASS predicted the activity of substances in two manners, i.e. probable activity (Pa) and probable inactivity. Objective: In this study, we elaborated the benefit of PASS to define 3Rs ethics (replacement, reduction, and refinement) in animal study for anti-Alzheimer’s activities of phytochemicals. Materials and Methods: Pa values of different phytochemicals important for AD predicted using PASS. For the prediction of activity in the different targets of AD, canonical SMILES of phytochemicals was obtained from PubChem website. Results and Discussion: Based on these Pa values predicted for different target sites of AD, screening of pharmacologically important phytochemicals was performed so that those phytochemicals can be further explored for in vivo pharmacological activity against AD to justify the 3Rs ethics. Conclusion: PASS online software provides an informative data to support the reported activities of the phytochemicals.