Computational Prediction of Pharmacokinetic and Toxicological Properties of Rotenoids Present in Roots of Boerhavia Diffusa L.

Abstract

Background Commonly referred to as Punarnava Boerhavia diffusa Linn. family Nyctaginaceae is a plant that is widely cultivated across India particularly abundant during the rainy season. Aim A computational attempt has been made in this study to predict the pharmacokinetic and toxicological characteristics of a subset of the rotenoids present in roots of Boerhavia diffusa L. Methodology BoeravinoneA-N 10-O-Demethylboeravinone C Coccineone-B Coccineone-E 6-O-De methyl boeravinone H and 2rsquo -O-methylabronisoflavone are the rotenoids chosen for the study. The canonical smiles have been obtained by employing the ChemDraw Software. Selected phytochemicalsrsquo drug similarity was evaluated using the Molsoft server. Toxicology and pharmacokinetic features were determined using the admetSAR Structure Activity Relationship server. Results The information gathered throughout the study included the pharmacokinetic and toxicological characteristics of a number of rotenoids as well as their drug-likeness score. Among the selected rotenoids 2rsquo-O-methylabronisoflavone showed the highest drug-likeness score. However many other rotenoids also were found to be better drug-like candidates.Conclusion The present in-silico research found that the assisted prediction and server-based research were crucial and instructive in gathering information about drug candidates pharmacokinetics and the harmfulness of bioactive substances from Boerhavia diffusa L.