Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants.

Mathewos AnzaMilkyas EndaleLuz CardonaDiego CortesRajalakshmanan EswaramoorthyJesus ZuecoHortensia RicoMaria TrelisBelen Abarca

Published in: Advances and applications in bioinformatics and chemistry : AABC (2021)

The results obtained suggest that N-methyl-2,3-bis(2-hydroxybenzyl)-1Н-indol (1) and coumarin (5) are potential topoisomerase II α inhibitors and might be used as anticancer agents. The ADMET studies showed the highest drug-likeness properties for studied compounds other than bis(2-ethylheptyl) phthalate (3). DFT calculations suggested that studied compounds showed the lowest gap energy and were chemically reactive, and isolated compounds may serve as potential drug candidates that corroborate with the traditional uses of studied plants.

Keyphrases

molecular docking
molecular dynamics simulations
ionic liquid
density functional theory
solid state
ms ms
molecular dynamics
risk assessment
climate change