Publication: Bioassay-Guided Isolation and in Silico Study of Antibacterial Compounds From Petroleum Ether Extract of Peperomia blanda (Jacq.) Kunth
Date
2019
Authors
Al-Madhagi W.M.
Hashim N.M.
Awadh Ali N.A.
Taha H.
Alhadi A.A.
Abdullah A.A.
Sharhan O.
Othman R.
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract
Bioassay-guided isolation protocol was performed on petroleum ether extract of Peperomia blanda (Jacq.) Kunth using column chromatographic techniques. Five compounds were isolated and their structures were elucidated via one-dimensional (1D) and two-dimensional (2D) NMR, gas chromatography mass sectroscopy (GCMS), liquid chromatography mass spectroscopy (LCMS), and ultraviolet (UV) and infrared (IR) analyses. Dindygulerione E (a new compound), and two compounds isolated from P. blanda for the first time-namely, dindygulerione A and flavokawain A- A re reported herein. Antimicrobial activity was screened against selected pathogenic microbes, and minimum inhibitory concentrations (MIC) were recorded within the range of 62-250 ?g/mL. Assessment of the pharmacotherapeutic potential has also been done for the isolated compounds, using the Prediction of Activity spectra for Substances (PASS) software, and different activities of compounds were predicted. Molecular docking, molecular dynamics simulation and molecular mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) calculations have proposed the binding affinity of these compounds toward methylthioadenosine phosphorylase enzyme, which may explain their inhibitory actions. � 2019 American Chemical Society.
Description
Binding energy; Ethers; Gasoline; Liquid chromatography; Mass spectrometry; Microorganisms; Molecular dynamics; Uranium metallography; Vanadium metallography; Anti-microbial activity; Antibacterial compounds; Chromatographic techniques; Methylthioadenosine phosphorylase; Minimum inhibitory concentration; Molecular dynamics simulations; Petroleum ether extract; Two Dimensional (2 D); Gas chromatography; antiinfective agent; petroleum; plant extract; bacterial infection; bacterium; chemistry; drug effect; human; isolation and purification; microbial sensitivity test; molecular model; Peperomia; Anti-Bacterial Agents; Bacteria; Bacterial Infections; Humans; Microbial Sensitivity Tests; Models, Molecular; Peperomia; Petroleum; Plant Extracts