2.2. Alkaloids Retrieval, Drug Likeness, and ADMET Prediction
This protocol is extracted from research article:
Computer-Aided Drug Discovery Identifies Alkaloid Inhibitors of Parkinson's Disease Associated Protein, Prolyl Oligopeptidase
Evid Based Complement Alternat Med, Apr 8, 2021; DOI: 10.1155/2021/6687572

The list of alkaloid compounds was downloaded from ChEBI (Chemical Entities of Biological Interest) (https://www.ebi.ac.uk/chebi/init.do) by using the search term “alkaloid.” Retrieved compounds were first subjected to absorption, distribution, metabolism, and excretion, and toxicity (ADMET) studies. For this, DS's ADMET tool was used with a value of 0 as cutoff for ADMET_ABSORPTION_LEVEL and a value of 2, 3, or 4 as cutoff for ADMET_SOLUBILITY_LEVEL and a cutoff value of 0, 1, or 2 was used for ADMET_BBB_LEVEL. Compounds that passed ADMET were subjected to “Filter by Lipinski and Veber Rules” using the default parameters. After this, the alkaloids were minimized using “full minimization tool” in DS for carrying out the molecular docking studies with the target protein.

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