Elnasri, H., Al-Bykre, A. (2024). Evaluation of Pomegranate granatum Compounds’ as Potential Inhibitors of H. pylori RdxA : A Computational Approach. Journal of Advanced Pharmacy Research, 8(2), 49-62. doi: 10.21608/aprh.2024.263114.1248
Hind Elnasri; Afra Al-Bykre. "Evaluation of Pomegranate granatum Compounds’ as Potential Inhibitors of H. pylori RdxA : A Computational Approach". Journal of Advanced Pharmacy Research, 8, 2, 2024, 49-62. doi: 10.21608/aprh.2024.263114.1248
Elnasri, H., Al-Bykre, A. (2024). 'Evaluation of Pomegranate granatum Compounds’ as Potential Inhibitors of H. pylori RdxA : A Computational Approach', Journal of Advanced Pharmacy Research, 8(2), pp. 49-62. doi: 10.21608/aprh.2024.263114.1248
Elnasri, H., Al-Bykre, A. Evaluation of Pomegranate granatum Compounds’ as Potential Inhibitors of H. pylori RdxA : A Computational Approach. Journal of Advanced Pharmacy Research, 2024; 8(2): 49-62. doi: 10.21608/aprh.2024.263114.1248
Evaluation of Pomegranate granatum Compounds’ as Potential Inhibitors of H. pylori RdxA : A Computational Approach
Department of Molecular Biology and Bioinformatics, University of Bahri, PO Box10739, Khartoum, Sudan
Abstract
Background and Objective. Helicobacter pylori (H.pylori) is among the major risk factors for gastritis. H pylori is becoming resistance to commonly used antibiotic and thus it is necessary to search for an alternative treatment. Pomegranate granatum (PG) is a plant commonly used for the treatment of variety of diseases as it shown to possess antibacterial and antiviral effect. This study aimed to search for new compounds of Pomegranate granatum that can be considered as potential hits against H. pylori. Methods: Natural compounds of PG were obtained from Dr Dukes ethno botanical database. RdxA enzyme was selected since it is an important bacterial enzyme in the reactions with the commonly used antibiotic Metronidazole. MOE software was used for preparation and docking. Filtration of compounds was done using the Lipinski rule, PAINS, ADME and PASS parameters. Results: A total of 76 compounds were obtained. Following the filtration using Lipinski rule and PAINS only 20 compounds passed with zero violations. After studying the biological activity using PASS software, four compounds namely cinnamic acid, ferulic acid, fumaric acid and flavanols showed good affect against H pylori according to their Pa. Their ADME properties also showed good pharmacokinetic properties. Conclusion: Compounds selected from PG can be useful for treatment of H. pylori infection and the obtained compounds can be further investigated using in vivo studies.
View on SCiNiTO
Top