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维生素对从临床标本中分离出的鲍曼不动杆菌和肺炎克雷伯菌的抗生物膜活性评估:一项体外和计算机模拟分析

Evaluation of the Anti-biofilm Activity of Vitamins Against Acinetobacter baumannii and Klebsiella pneumoniae Recovered From Clinical Specimens: An In Vitro and In Silico Analysis.

作者信息

Ganjo Aryan R

机构信息

Department of Clinical Analysis, College of Pharmacy, Hawler Medical University, Erbil, IRQ.

Department of Medical Analysis, Faculty of Applied Science, Tishk International University, Erbil, IRQ.

出版信息

Cureus. 2024 Oct 30;16(10):e72679. doi: 10.7759/cureus.72679. eCollection 2024 Oct.

Abstract

INTRODUCTION

Pathogens that form biofilms reduce the effectiveness of conventional treatments and promote antibiotic resistance. Therefore, this study aimed to investigate the antibiofilm properties of vitamin C (ascorbic acid) and vitamin D (cholecalciferol) experimentally.

METHODS

The antibiofilm properties of the studied compounds were evaluated using molecular docking analyses. AutoDock Vina software (The Scripps Research Institute, La Jolla, California) was used to assess the binding affinity of vitamins C and D to the active sites of biofilm-related proteins.

RESULTS

Molecular docking revealed different affinities toward the active sites of the target proteins. The interactions showed promising results, with vitamin D forming both hydrogen bonds and hydrophobic interactions. Compared to vitamin C, vitamin D exhibited the highest binding affinity, with a score of -10.8 kcal/mol.

CONCLUSION

However, molecular dynamics simulations are needed to further elucidate the dynamic behaviors and stability of these compound-protein complexes. Vitamin D demonstrated good in vitro potential as an anti-biofilm agent and should be considered for use alongside antibiotics in the treatment of bacterial infections.

摘要

引言

形成生物膜的病原体降低了传统治疗的效果并促进了抗生素耐药性。因此,本研究旨在通过实验研究维生素C(抗坏血酸)和维生素D(胆钙化醇)的抗生物膜特性。

方法

使用分子对接分析评估所研究化合物的抗生物膜特性。使用AutoDock Vina软件(加利福尼亚州拉霍亚的斯克里普斯研究所)评估维生素C和D与生物膜相关蛋白活性位点的结合亲和力。

结果

分子对接显示对靶蛋白活性位点有不同的亲和力。相互作用显示出有前景的结果,维生素D形成了氢键和疏水相互作用。与维生素C相比,维生素D表现出最高的结合亲和力,得分为-10.8千卡/摩尔。

结论

然而,需要分子动力学模拟来进一步阐明这些化合物 - 蛋白质复合物的动态行为和稳定性。维生素D作为一种抗生物膜剂在体外显示出良好的潜力,在治疗细菌感染时应考虑与抗生素联合使用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f6b/11605487/de62560fb6fb/cureus-0016-00000072679-i01.jpg

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