Bioassay-Guided Isolation and in Silico Study of Antibacterial Compounds From Petroleum Ether Extract of Peperomia blanda (Jacq.) Kunth

• Published in: Journal of chemical information and modeling Vol. 59; no. 5; pp. 1858 - 1872
• Main Authors: Al-Madhagi, Wafa M, Hashim, Najihah Mohd, Awadh Ali, Nasser A, Taha, Hairin, Alhadi, Abeer A, Abdullah, Adib A, Sharhan, Olla, Othman, Rozana
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.05.2019
• Subjects: Antibacterial materials; Bioassays; Chromatography; Gas chromatography; Infrared analysis; Liquid chromatography; Molecular docking; Molecular dynamics; NMR; Nuclear magnetic resonance; Pharmacology; Predictions; Spectrum analysis
• ISSN: 1549-9596; 1549-960X
• DOI: 10.1021/acs.jcim.8b00969

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are reported herein. Antimicrobial activity was screened against selected pathogenic microbes, and minimum inhibitory concentrations (MIC) were recorded within the range of 62–250 μg/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.