Department of Biology, University of Hail, College of Science, Ha'il, Saudi Arabia.
Department of Pharmaceutical Chemistry, Prof. Ravindra Nikam College of Pharmacy, Gondur, Dhule, Maharashtra, India.
J Biomol Struct Dyn. 2024 Feb-Mar;42(3):1368-1380. doi: 10.1080/07391102.2023.2205945. Epub 2023 May 16.
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 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 (Clinical strain, 217), followed by 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.
天然产物作为植物化合物的来源，因其可作为抗感染疾病的替代疗法而重新受到关注。在此背景下，我们旨在使用实验和计算方法研究酸枣蜜（ZH）对 12 株临床细菌株和几种酵母和霉菌的抗菌潜力。琼脂扩散法显示，ZH 能够诱导大多数革兰氏阳性和革兰氏阴性菌的生长抑制。在 （临床株，217）中记录到较高的平均抑菌区（mGIZ），其次是 ATCC 10536（mGIZ 值分别为 41.00 ± 1.00mm、40.67 ± 0.57mm 和 34.67 ± 0.57mm）。最低杀菌浓度（MBC）和最低抑菌浓度（MFC）值约为 266.33mg/mL 至 532.65mg/mL 以上。分子对接结果表明，鉴定出的化合物麦芽糖、2-糠酸异丙酯、2,4-咪唑烷二酮、5-（2-甲基丙基）-（S）-和 3,4,5-三羟基甲苯、S-甲基-L-半胱氨酸、2-呋喃羧酸、L-缬氨酸-N-乙氧羰基、己酸、3,5,5-三甲基-、甲基-β-D-硫代半乳糖苷、γ-谷甾醇、D-甘露糖、4-O-甲基甘露糖、2,4-咪唑烷二酮、5-（2-甲基丙基）-（S）分别与靶受体具有良好的亲和力。通过 100ns 动态模拟研究，确认了有前途的植物化学物质与研究酶的活性残基之间的结合相互作用和稳定性。所有鉴定化合物的 ADMET 分析表明，它们中的大多数都可以作为具有良好吸收和渗透能力的生物活性化合物。总的来说，结果突出了 ZH 对测试的临床致病性菌株的有效性。鉴定化合物表现出的抗菌潜力和效力可能暗示它们有进一步的药理学应用。由 Ramaswamy H. Sarma 交流。
