Bioassay-Guided Isolation and in Silico Study of Antibacterial Compounds From Petroleum Ether Extract of Peperomia blanda (Jacq.) Kunth
| Autor: | Nasser A. Awadh Ali, Hairin Taha, Abeer A. Alhadi, Najihah Mohd Hashim, Rozana Othman, Wafa M. Al-Madhagi, Olla Sharhan, Adib Afandi Abdullah |
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| Rok vydání: | 2019 |
| Předmět: |
Models
Molecular General Chemical Engineering In silico Microbial Sensitivity Tests Library and Information Sciences 01 natural sciences Peperomia chemistry.chemical_compound Liquid chromatography mass spectroscopy 0103 physical sciences Bioassay Humans Petroleum ether chemistry.chemical_classification Chromatography 010304 chemical physics biology Bacteria Plant Extracts General Chemistry Bacterial Infections biology.organism_classification Antimicrobial 0104 chemical sciences Computer Science Applications Anti-Bacterial Agents 010404 medicinal & biomolecular chemistry Enzyme Petroleum chemistry Gas chromatography Peperomia blanda |
| Zdroj: | Journal of chemical information and modeling. 59(5) |
| ISSN: | 1549-960X |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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