Prediction of the toxicity, bioavailability, pharmacokinetics, and Lipinski rule of 5 in the antidiabetic compounds: A computer based investigation
Ahongshangbam Ibeyaima, Rikraj Loying, Prasenjit Manna · In Silico Research in Biomedicine · 2025
For a new molecular entity to become a novel and potential lead drug it is very essential to have biological activity along with its safe and efficient nature; it is also suggested to have an efficient absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. To predict the possible compounds as a drug, the understanding of the ADMET properties could raise the achievement of compounds as the lead. In this investigation, 89 compounds were retrieved from different databases and analyzed them. In this paper, freely available online tools were used for predicting and analyzing the ADMET properties. Docking of the compounds was carried with various receptors. Amongst the compound, forty two passed the drug likeness property, toxicity tests , and the pharmacokinetic properties (hepatotoxicity, and skin sensitization). The compounds were narrow down and docking the compounds. In docking, as chicoric acid found the best compound that could be an effective antidiabetic compound although it has also been reported. Based on this investigation, an unknown compound shall be predicted for their efficacy, toxicity and other pharmacokinetic properties using such tools. This investigation revealed the potential of compounds by molecular docking and possibility of obtaining a compound for considering a lead in drug discovery .