Francisco Es Lopes, Pedro Fn Souza, Daiane Ms Brito, Felipe P Mesquita, Raquel C Montenegro, Jackson L Amaral, José Ha Filho, Valder N Freire, Rossana A Cordeiro
{"title":"硅学方法揭示了膜受体 PHO36 是合成抗念珠菌肽的新靶标。","authors":"Francisco Es Lopes, Pedro Fn Souza, Daiane Ms Brito, Felipe P Mesquita, Raquel C Montenegro, Jackson L Amaral, José Ha Filho, Valder N Freire, Rossana A Cordeiro","doi":"10.1080/17460913.2024.2398904","DOIUrl":null,"url":null,"abstract":"<p><p><b>Aim:</b> Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from <i>Candida albicans</i> was analyzed by <i>in silico</i> tools as a possible target for three anticandidal SAMPs: <i>Rc</i>Alb-PepIII, PepGAT and PepKAA.<b>Materials & methods:</b> Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.<b>Results:</b> The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.<b>Conclusion:</b> This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.</p>","PeriodicalId":12773,"journal":{"name":"Future microbiology","volume":null,"pages":null},"PeriodicalIF":2.5000,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"<i>In silico</i> approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides.\",\"authors\":\"Francisco Es Lopes, Pedro Fn Souza, Daiane Ms Brito, Felipe P Mesquita, Raquel C Montenegro, Jackson L Amaral, José Ha Filho, Valder N Freire, Rossana A Cordeiro\",\"doi\":\"10.1080/17460913.2024.2398904\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p><b>Aim:</b> Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from <i>Candida albicans</i> was analyzed by <i>in silico</i> tools as a possible target for three anticandidal SAMPs: <i>Rc</i>Alb-PepIII, PepGAT and PepKAA.<b>Materials & methods:</b> Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.<b>Results:</b> The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.<b>Conclusion:</b> This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.</p>\",\"PeriodicalId\":12773,\"journal\":{\"name\":\"Future microbiology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-09-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Future microbiology\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://doi.org/10.1080/17460913.2024.2398904\",\"RegionNum\":4,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MICROBIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future microbiology","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1080/17460913.2024.2398904","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MICROBIOLOGY","Score":null,"Total":0}
In silico approach revealed the membrane receptor PHO36 as a new target for synthetic anticandidal peptides.
Aim: Synthetic antimicrobial peptides (SAMPs) present the potential to fight systemic fungal infections. Here, the PHO36 receptor from Candida albicans was analyzed by in silico tools as a possible target for three anticandidal SAMPs: RcAlb-PepIII, PepGAT and PepKAA.Materials & methods: Molecular docking, dynamics and quantum biochemistry were employed to understand the individual contribution of amino acid residues in the interaction region.Results: The results revealed that SAMPs strongly interact with the PHO36 by multiple high-energy interactions. This is the first study to employ quantum biochemistry to describe the interactions between SAMPs and the PHO36 receptor.Conclusion: This work contributes to understanding and identifying new molecular targets with medical importance that could be used to discover new drugs against systemic fungal infections.
期刊介绍：
Future Microbiology delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this increasingly important and vast area of research.
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