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针对耐甲氧西林金黄色葡萄球菌和大肠杆菌的抗菌肽的计算机设计及其抗细菌和抗生物膜作用。

In silico-designed antimicrobial peptide targeting MRSA and E. coli with antibacterial and antibiofilm actions.

机构信息

Biological and Environmental Sciences Department, Qatar University, PO Box 2713, Doha, Qatar.

Biomedical Research Center, Qatar University, PO Box 2713, Doha, Qatar.

出版信息

Sci Rep. 2024 May 27;14(1):12127. doi: 10.1038/s41598-024-58039-1.

DOI:10.1038/s41598-024-58039-1
PMID:38802469
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11130184/
Abstract

Antibiotic resistance is a paramount global health issue, with numerous bacterial strains continually fortifying their resistance against diverse antibiotics. This surge in resistance levels primarily stems from the overuse and misuse of antibiotics in human, animal, and environmental contexts. In this study, we advocate for exploring alternative molecules exhibiting antibacterial properties to counteract the escalating antibiotic resistance. We identified a synthetic antimicrobial peptide (AMP) by using computational search in AMP public databases and further engineering through molecular docking and dynamics. Microbiological evaluation, cytotoxicity, genotoycity, and hemolysis experiments were then performed. The designed AMP underwent rigorous testing for antibacterial and antibiofilm activities against Methicillin-Resistant Staphylococcus aureus (MRSA) and Escherichia coli (E. coli), representing gram-positive and gram-negative bacteria, respectively. Subsequently, the safety profile of the AMP was assessed in vitro using human fibroblast cells and a human blood sample. The selected AMP demonstrated robust antibacterial and antibiofilm efficacy against MRSA and E. coli, with an added assurance of non-cytotoxicity and non-genotoxicity towards human fibroblasts. Also, the AMP did not demonstrate any hemolytic activity. Our findings emphasize the considerable promise of the AMP as a viable alternative antibacterial agent, showcasing its potential to combat antibiotic resistance effectively.

摘要

抗生素耐药性是一个至关重要的全球健康问题，许多细菌菌株不断加强其对各种抗生素的耐药性。这种耐药水平的上升主要源于抗生素在人类、动物和环境中的过度和不当使用。在这项研究中，我们提倡探索具有抗菌特性的替代分子来对抗不断升级的抗生素耐药性。我们通过在 AMP 公共数据库中进行计算搜索，并通过分子对接和动力学进行进一步的工程设计，确定了一种合成抗菌肽 (AMP)。然后进行了微生物评估、细胞毒性、遗传毒性和溶血实验。针对耐甲氧西林金黄色葡萄球菌 (MRSA) 和大肠杆菌 (E. coli) 设计的 AMP 分别进行了严格的测试，这两种细菌分别代表革兰氏阳性菌和革兰氏阴性菌。随后，在体外用人成纤维细胞和人血样评估 AMP 的安全性。选定的 AMP 对 MRSA 和 E. coli 表现出强大的抗菌和抗生物膜功效，并且对人成纤维细胞表现出非细胞毒性和非遗传毒性。此外，AMP 没有表现出任何溶血活性。我们的研究结果强调了 AMP 作为一种可行的替代抗菌剂的巨大潜力，展示了其有效对抗抗生素耐药性的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/7a69602a0716/41598_2024_58039_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/72a26c8a17ff/41598_2024_58039_Fig1_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/67d4c9ada112/41598_2024_58039_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/88ba21c28207/41598_2024_58039_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/1d1eb1d66db9/41598_2024_58039_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/08a931f11719/41598_2024_58039_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/6f969dc79882/41598_2024_58039_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/1db2c42e2444/41598_2024_58039_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/7a69602a0716/41598_2024_58039_Fig9_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/72a26c8a17ff/41598_2024_58039_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/1826fd2db5a8/41598_2024_58039_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/67d4c9ada112/41598_2024_58039_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/88ba21c28207/41598_2024_58039_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/1d1eb1d66db9/41598_2024_58039_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/08a931f11719/41598_2024_58039_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/6f969dc79882/41598_2024_58039_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/1db2c42e2444/41598_2024_58039_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2d7e/11130184/7a69602a0716/41598_2024_58039_Fig9_HTML.jpg

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