Synthesis, characterization and prediction of anticancer potentiality of some novel green nanoparticles by molecular docking and ADMET techniques

Abstract

ABSTRACT. Anticancer potentiality of some newly synthesized Nano-Biginelli compounds with the help of enzyme extracted naturally from plants is reported. The biological synthesis of nanoparticles via nano biotechnology processes have a significant potential to enhance the production without the use of harsh, toxic, and expensive chemicals commonly used in conventional physical and chemical processes. The compounds have been characterized on the basis of UV, FTIR, XRD and SEM studies in order to depict the formation of nanoparticles. Using the combination of docking and ADMET techniques, we have tried to predict the anti-cancer potentiality as well as its area of target, i.e. cancer cell to trigger the anti-cancer reaction. Results indicate that the compound 1 (ethyl-6-methyl-2-oxo-4-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-5-carboxylate) has possible virtual leads to design novel human Aurora B kinase inhibitor.

KEY WORDS: Nano biotechnology, Green chemistry, Enzymes, Drug research

Bull. Chem. Soc. Ethiop. 2019, 33(3), 493-504.

DOI: https://dx.doi.org/10.4314/bcse.v33i3.10