Molecular docking and antimicrobial activities of photoexcited inhibitors in antimicrobial photodynamic therapy against Enterococcus faecalis biofilms in endodontic infections.

IF 3.5 3区 生物学 Q2 BIOTECHNOLOGY & APPLIED MICROBIOLOGY AMB Express Pub Date : 2024-08-31 DOI:10.1186/s13568-024-01751-y
Maryam Pourhajibagher, Zahra Javanmard, Abbas Bahador
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Abstract

Antimicrobial photodynamic therapy (aPDT) is a promising approach to combat antibiotic resistance in endodontic infections. It eliminates residual bacteria from the root canal space and reduces the need for antibiotics. To enhance its effectiveness, an in silico and in vitro study was performed to investigate the potential of targeted aPDT using natural photosensitizers, Kojic acid and Parietin. This approach aims to inhibit the biofilm formation of Enterococcus faecalis, a frequent cause of endodontic infections, by targeting the Ace and Esp proteins. After determining the physicochemical characteristics of Ace and Esp proteins and model quality assessment, the molecular dynamic simulation was performed to recognize the structural variations. The stability and physical movement of the protein-ligand complexes were evaluated. In silico molecular docking was conducted, followed by ADME/Tox profiling, pharmacokinetics characteristics, and assessment of drug-likeness properties of the natural photosensitizers. The study also investigated the changes in the expression of genes (esp and ace) involved in E. faecalis biofilm formation. The results showed that both Kojic acid and Parietin complied with Lipinski's rule of five and exhibited drug-like properties. In silico analysis indicated stable complexes between Ace and Esp proteins and the natural photosensitizers. The molecular docking studies demonstrated good binding affinity. Additionally, the expression of the ace and esp genes was significantly downregulated in aPDT using Kojic acid and Parietin with blue light compared to the control group. This investigation concluded that Kojic acid and Parietin with drug-likeness could efficiently interact with Ace and Esp proteins with a strong binding affinity. Hence, natural photosensitizers-mediated aPDT can be considered a promising adjunctive treatment against endodontic infections.

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抗菌光动力疗法中光激发抑制剂对牙髓感染中粪肠球菌生物膜的分子对接和抗菌活性。
抗菌光动力疗法(aPDT)是对抗牙髓感染中抗生素耐药性的一种很有前景的方法。它能消除根管间隙中的残留细菌,减少对抗生素的需求。为了提高其有效性,我们进行了一项硅学和体外研究,利用天然光敏剂曲酸和帕瑞汀研究靶向抗生素根管治疗的潜力。这种方法的目的是通过靶向 Ace 和 Esp 蛋白,抑制经常引起牙髓感染的粪肠球菌生物膜的形成。在确定了 Ace 和 Esp 蛋白的理化特性和模型质量评估后,进行了分子动力学模拟以识别结构变化。对蛋白质配体复合物的稳定性和物理运动进行了评估。此外,还对天然光敏剂的 ADME/Tox 分析、药代动力学特征和药物相似性进行了评估。研究还调查了参与粪肠球菌生物膜形成的基因(esp 和 ace)表达的变化。结果表明,曲酸和 Parietin 都符合利宾斯基的五条规则,并表现出类似药物的特性。硅学分析表明,Ace 和 Esp 蛋白与天然光敏剂之间存在稳定的复合物。分子对接研究显示了良好的结合亲和力。此外,与对照组相比,使用 Kojic 酸和 Parietin 与蓝光的 aPDT 中 ace 和 esp 基因的表达明显下调。这项研究得出结论,具有药物亲和性的曲酸和柚皮素能有效地与 Ace 和 Esp 蛋白相互作用,并具有很强的结合亲和力。因此,天然光敏剂介导的 aPDT 可被视为一种很有前景的牙髓感染辅助治疗方法。
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来源期刊
AMB Express
AMB Express BIOTECHNOLOGY & APPLIED MICROBIOLOGY-
CiteScore
7.20
自引率
2.70%
发文量
141
审稿时长
13 weeks
期刊介绍: AMB Express is a high quality journal that brings together research in the area of Applied and Industrial Microbiology with a particular interest in ''White Biotechnology'' and ''Red Biotechnology''. The emphasis is on processes employing microorganisms, eukaryotic cell cultures or enzymes for the biosynthesis, transformation and degradation of compounds. This includes fine and bulk chemicals, polymeric compounds and enzymes or other proteins. Downstream processes are also considered. Integrated processes combining biochemical and chemical processes are also published.
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