GC-MS screening of the phytochemical composition of Ziziphus honey: ADME properties and in vitro/in silico study of its antimicrobial activity

• Published in: Journal of biomolecular structure & dynamics 2024-02, Vol.42 (3), p.1368-1380
• Main Authors: Bouali, Nouha, Ahmad, Iqrar, Patel, Harun, Alhejaili, Elham Bader, Hamadou, Walid Sabri, Badraoui, Riadh, Hadj Lajimi, Ramzi, Alreshidi, Mousa, Siddiqui, Arif Jamal, Adnan, Mohd, Abdulhakeem, Mohammad A., Bazaid, Abdulrahman S., Patel, Mitesh, Saeed, Mohd, Snoussi, Mejdi, Noumi, Emira
• Format: Article
• Language: English
• Subjects: Antimicrobial activity; chemical composition; molecular docking; molecular dynamic; Ziziphus honey
• ISSN: 0739-1102; 1538-0254
• DOI: 10.1080/07391102.2023.2205945

A revival interest has been given to natural products as sources of phytocompounds to be used as alternative treatment against infectious diseases. In this context, we aimed to investigate the antimicrobial potential of Ziziphus honey (ZH) against twelve clinical bacterial strains and several yeasts and molds using in vitro and computational approaches. The well-diffusion assay revealed that ZH was able to induce growth inhibition of most Gram-positive and Gram-negative bacteria. The high mean growth inhibition zone (mGIZ) was recorded in E. coli (Clinical strain, 217), S. aureus followed by E. coli ATCC 10536 (mGIZ values: 41.00 ± 1 mm, 40.67 ± 0.57 mm, and 34.67 ± 0.57 mm, respectively). The minimal bactericidal concentrations (MBCs) and minimal fungicidal concentration values (MFCs) from approximately 266.33 mg/mL to over 532.65 mg/mL. Molecular docking results revealed that the identified compounds maltose, 2-furoic acid, isopropyl ester, 2,4-imidazolidinedione, 5-(2-methylpropyl)-(S)- and 3,4,5-trihydroxytoluene, S-Methyl-L-Cysteine, 2-Furancarboxylic acid, L-Valine-N-ethoxycarbonyl, Hexanoic acid, 3,5,5-trimethyl-, Methyl-beta-D-thiogalactoside, gamma-Sitosterol, d-Mannose, 4-O-Methylmannose, 2,4-Imidazolidinedione, 5-(2-methylpropyl)- (S) were found to have good affinity for targeted receptor, respectively. Through a 100-ns dynamic simulation research, binding interactions and stability between promising phytochemicals and the active residues of the studied enzymes were confirmed. The ADMET profiling of all identified compounds revealed that most of them could be qualified as biologically active with good absorption and permeation. Overall, the results highlighted the efficiency of ZH against the tested clinical pathogenic strains. The antimicrobial potential and the potency displayed by the identified compounds could imply their further pharmacological applications. Communicated by Ramaswamy H. Sarma