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Article

Phytochemical Investigation of Cordia africana Lam. Stem Bark: Molecular Simulation Approach

1
Department of Pharmacognosy, Faculty of Pharmacy Cairo University, Cairo 11562, Egypt
2
Natural and Microbial Products Department, National Research Center (NRC), Giza 12622, Egypt
*
Author to whom correspondence should be addressed.
Academic Editor: Changsheng Zhang
Molecules 2022, 27(13), 4039; https://doi.org/10.3390/molecules27134039
Received: 28 May 2022 / Revised: 20 June 2022 / Accepted: 22 June 2022 / Published: 23 June 2022
Background: The current work planned to evaluate Cordia africana Lam. stem bark, a traditionally used herb in curing of different ailments in Africa such as gastritis and wound infections, based on phytochemical and antibacterial studies of two pathogenic microorganisms: methicillin-resistant Staphylococcus aureus (MRSA) and Helicobacter pylori. Methods: High performance liquid chromatography (HPLC) profiling was used for qualitative and quantitative investigation of the ethanol extract. The minimum inhibitory concentration (MIC) of the ethanolic extract and isolated compounds was estimated using the broth microdilution method and evidenced by molecular dynamics simulations. Results: Four compounds were isolated and identified for the first time: α-amyrin, β-sitosterol, rosmarinic acid (RA) and methyl rosmarinate (MR). HPLC analysis illustrated that MR was the dominant phenolic acid. MR showed the best bacterial inhibitory activity against MRSA and H. pylori with MIC 7.81 ± 1.7 μg/mL and 31.25 ± 0.6, respectively, when compared to clarithromycin and vancomycin, respectively. Conclusion: The antibacterial activity of the stem bark of Cordia africana Lam. was evidenced against MRSA and H. pylori. Computational modeling of the studied enzyme-ligands systems reveals that RA and MR can potentially inhibit both MRSA peptidoglycan transpeptidases and H. pylori urease, thereby creating a pathway via the use of a double target approach in antibacterial treatment. View Full-Text
Keywords: Cordia africana stem bark; HPLC; rosmarinic acid; methyl rosmarinate; antibacterial activity; molecular dynamic Cordia africana stem bark; HPLC; rosmarinic acid; methyl rosmarinate; antibacterial activity; molecular dynamic
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MDPI and ACS Style

Sabry, M.M.; El-Fishawy, A.M.; El-Rashedy, A.A.; El Gedaily, R.A. Phytochemical Investigation of Cordia africana Lam. Stem Bark: Molecular Simulation Approach. Molecules 2022, 27, 4039. https://doi.org/10.3390/molecules27134039

AMA Style

Sabry MM, El-Fishawy AM, El-Rashedy AA, El Gedaily RA. Phytochemical Investigation of Cordia africana Lam. Stem Bark: Molecular Simulation Approach. Molecules. 2022; 27(13):4039. https://doi.org/10.3390/molecules27134039

Chicago/Turabian Style

Sabry, Manal M., Ahlam M. El-Fishawy, Ahmed A. El-Rashedy, and Rania A. El Gedaily. 2022. "Phytochemical Investigation of Cordia africana Lam. Stem Bark: Molecular Simulation Approach" Molecules 27, no. 13: 4039. https://doi.org/10.3390/molecules27134039

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