Molecular docking simulation, drug pharmacokinetics and synthesis of carbon nanodots from phytochemicals against isoenzymes of cancer

We report drug likeliness, pharmacokinetics, and molecular docking studies of nineteen potential bioactive compounds of Cuminum cyminum and their synthesis and characterization of carbon nanodots (CNDs) using plant aqueous extract at different high temperatures and different concentrations of the extract. Our results of drug likeliness showed compounds followed Lipinski's, Veber's, and Egan's rule, whereas the pharmacokinetics study establishes high absorption characteristics of these compounds in the gastrointestinal tract and can cross the blood–brain barrier. A molecular docking study shows alpha-pinene (-26.45 kcal/mol), terpinen-4-ol (-28.26 kcal/mol), transpinocarveol (-26.47 kcal/mol) and cis-anethole (-26.26 kcal/mol) releases high binding energy and hence binds strongly with human topoisomerase I DNA (HTIDNA). CNDs shows a TEM size of around 50 nm and are found to have an optimum concentration of 5 mg/ml at 200°Cduring the synthesis of CNDs.