De novo Designing of the Antimicrobial Peptide as a Curative Agent for Methicillin-Resistant Staphylococcus aureus through a Computational Approach

生物信息学 金黄色葡萄球菌 抗菌剂 耐甲氧西林金黄色葡萄球菌 抗生素 抗药性 计算生物学 药品 抗生素耐药性 流出 医学 生物 微生物学 基因 药理学 遗传学 细菌
作者
Priyanka Sinoliya,Pooran Singh Solanki,Ravi Ranjan Kumar Niraj,Vinay Sharma
出处
期刊:Recent advances in anti-infective drug discovery [Bentham Science]
卷期号:19
标识
DOI:10.2174/0127724344297458240415113008
摘要

Background: The emergence of resistance to multiple drugs has posed a multitude of difficulties that demand immediate attention and solutions. Multiple drug resistance arises from the accumulation of numerous genes within a single cell, each conferring resistance to a specific drug, and from the heightened expression of genes responsible for multidrug efflux pumps. These pumps effectively expel a diverse array of drugs from the cell. Objective: The multi-drug-resistant organisms, including methicillin-resistant Staphylococcus aureus, are the hub of numerous diseases, from minute ailments to fatal diseases, like catheter infections. Nowadays, a combination of many antibiotics is given together as a multimodality therapy to cure MRSA infections. However, researchers are exploring novel approaches to find better solutions. objective: The Multi-Drug Resistant organisms, including Methicillin-resistant Staphylococcus aureus, are the hub of numerous diseases, from minute ailments to fatal diseases like catheter infections. Nowadays, a combination of many antibiotics is given together as a multimodality therapy to cure MRSA infections. However, researchers are exploring novel approaches to find better solutions. Methods: De novo designing of the peptide sequences has been done through an in silico tool. The peptides were further screened using different computational methods. Following this, the selection was conducted utilizing physicochemical properties as criteria. Molecular docking of the selected peptide sequence was carried out. Based on the highest docking score, the model complex was chosen for validation purposes by conducting studies through molecular dynamics simulations. Results: A total of fifty-two novel antimicrobial peptides were designed and evaluated based on various parameters, targeting MRSA-specific proteins PBP2a and PVL toxin. Among these designed peptides, the peptide sequence VILRMFYHWAVKTNGP emerged as the optimal candidate, satisfying all the necessary parameters to be an effective antimicrobial peptide. Conclusion: Molecular docking and MD simulation results showed that the designed peptide sequence could be the possible solution for MRSA treatment.
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