PDF(Pubmed)
Abstract：
Neisseria gonorrhea is a sexually transmitted disease from gonorrhea that lacks treatment; despite the urgency, the absence of adequate drugs, lack of human correlates of protection, and inadequate animal models of infection have delayed progress toward the prevention of gonococcal infection. Lactobacillus crispatus is a lactic acid bacterium typically found in the human vaginal microbiota. Peptides from L. crispatus have shown a potential therapeutic option for targetting N. gonorrhea. Bioinformatics analysis is important for speeding up drug target acquisition, screening refinement, and evaluating adverse effects and drug resistance prediction. Therefore, this study identified an antimicrobial peptide from the bacteriocin immunity protein (BIP) of L. crispatus using the bioinformatics tool and Collection of Antimicrobial Peptide (CAMPR3). Based on the AMP score and highest ADMET properties, the peptide SM20 was chosen for docking analysis. SM20 was docked against multiple proteins from the genome of the AMR bacterium N. gonorrhea using an online tool; protein-peptide interactions were established and visualized using the PyMol visualizing tool. Molecular docking was carried out using the CABSdock tool, and multiple conformations were obtained against the membrane proteins of N. gonorrhoea. The peptide SM20 exhibited higher docking scores and ADMET properties. Therefore, SM20 could be further encapsulated with cellulose; it can be applied topically to the genital tract to target N. gonorrhea infection. The controlled release of the antimicrobial peptide from the gel can provide sustained delivery of the treatment, increasing its efficacy and reducing the risk of resistance development.
摘要：
淋病奈瑟菌是一种由淋病引起的性传播疾病，缺乏治疗；尽管急迫，没有足够的药物，缺乏与人类相关的保护，和不适当的感染动物模型延迟了预防淋球菌感染的进展。卷曲乳杆菌是通常在人阴道微生物群中发现的乳酸菌。来自卷曲乳杆菌的肽已显示出靶向淋病奈瑟菌的潜在治疗选择。生物信息学分析对于加快药物靶标获取、筛选细化，并评估不良反应和耐药性预测。因此,本研究使用生物信息学工具和抗菌肽集（CAMPR3）从鳞茎菌的细菌素免疫蛋白（BIP）中鉴定了一种抗菌肽。根据AMP分数和最高ADMET属性，选择肽SM20进行对接分析。使用在线工具将SM20与来自AMR细菌淋病奈瑟菌基因组的多种蛋白质对接;使用PyMol可视化工具建立并可视化蛋白质-肽相互作用。分子对接使用CABSdock工具进行，并获得了针对淋病奈瑟菌膜蛋白的多种构象。肽SM20表现出更高的对接分数和ADMET特性。因此,SM20可以进一步用纤维素包封;它可以局部施用于生殖道以靶向淋病奈瑟菌感染。抗微生物肽从凝胶中的受控释放可以提供治疗的持续递送。提高其疗效并降低耐药性发展的风险。
