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Cleistanthin A and B are important phytoconstituents present in the leaves of Cleistanthus collinus Roxb. (Euphorbiaceae). Though these compounds have been reported to be responsible for toxicity, the evidence for the same is lacking. It was planned to predict the possible biological activity spectra, toxicity effects and pharmacokinetic profiles of the cleistanthin A and B using PASS prediction, lazar toxicity prediction and pharma-algorithms online software tools respectively. The study predicted that the compounds under investigation were more likely to have anticancer activity and effects on cardiovascular and renal systems. The pharmacokinetic parameter prediction provided information on plasma bioavailability, protein binding, physiochemical property and p-glycoprotein specificity of cleistanthin A and B. Computer aided prediction tools were found useful for initial prediction of the activities of the compounds which could lead to further exploration.
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