Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications Against Methicillin-resistant Staphylococcus Aureus.

Current computer-aided drug design Pub Date : 2024-01-12 DOI:10.2174/0115734099285473240101111303

Priyanka Sinoliya, Pooran Singh Solanki, Ravi Ranjan Kumar Niraj, Vinay Sharma

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Abstract

Background: Methicillin-resistant Staphylococcus aureus (MRSA) is a causative agent for multiple drug-resistant diseases and is a prime health concern. Currently, antibiotics like vancomycin, daptomycin, fluoroquinolones, linezolid, fifth-generation cephalosporin and others are available in the market for the treatment of MRSA infection.

Methods: With the increasing prevalence of drug-resistant cases, researchers are actively investigating alternative strategies to combat MRSA, including the exploration of peptide therapeutics. This study employed computational methods to prospect for potential Antimicrobial Peptides (AMPs).

Results: A total of One hundred and fifty antimicrobial peptides were explored based on physicochemical properties. The results showed that Clavanin B was the most appropriate candidate. Molecular Docking and Molecular Dynamics Simulation results showed the protein-peptide interaction of the MRSA target proteins, Penicillin Binding Protein 2a and Panton-Valentine Leukocidin Toxin, with the Antimicrobial Peptide Clavanin B.

Conclusion: Currently, the antimicrobial peptide database highlights Clavanin B's role as an anti-HIV peptide. Moreover, this investigation proposes Clavanin B as a viable repurposed drug for treating MRSA, underscoring its potential deployment in the management of MRSA infections.

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抗耐甲氧西林金黄色葡萄球菌的抗菌肽治疗应用前景计算研究。

背景：耐甲氧西林金黄色葡萄球菌（MRSA）是多种耐药疾病的致病菌，是一个主要的健康问题。目前，市场上有万古霉素、达托霉素、氟喹诺酮类、利奈唑胺、第五代头孢菌素等抗生素用于治疗 MRSA 感染：随着耐药病例的增加，研究人员正在积极研究抗击 MRSA 的替代策略，包括探索多肽疗法。这项研究采用计算方法来寻找潜在的抗菌肽（AMPs）：结果：根据物理化学特性，共探索出 150 种抗菌肽。结果表明，Clavanin B 是最合适的候选肽。分子对接和分子动力学模拟结果显示，MRSA 目标蛋白青霉素结合蛋白 2a 和 Panton-Valentine Leukocidin Toxin 与抗菌肽 Clavanin B 发生了蛋白-肽相互作用：目前，抗菌肽数据库强调了 Clavanin B 作为抗艾滋病毒肽的作用。此外，这项研究还提出将 Clavanin B 作为治疗 MRSA 的一种可行的再利用药物，强调了它在治疗 MRSA 感染方面的潜在用途。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Current computer-aided drug design

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