{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T20:00:59Z","timestamp":1790280059588,"version":"4.1.0"},"reference-count":34,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2025,7,31]],"date-time":"2025-07-31T00:00:00Z","timestamp":1753920000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010804","name":"Faculty of Medicine, Prince of Songkla University","doi-asserted-by":"publisher","award":["REC.62-233-4-2"],"award-info":[{"award-number":["REC.62-233-4-2"]}],"id":[{"id":"10.13039\/501100010804","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010804","name":"Faculty of Medicine, Prince of Songkla University","doi-asserted-by":"publisher","award":["GCUGR1125651010D (No.010)"],"award-info":[{"award-number":["GCUGR1125651010D (No.010)"]}],"id":[{"id":"10.13039\/501100010804","id-type":"DOI","asserted-by":"publisher"}]},{"name":"90th anniversary of Chulalongkorn University Fund (Ratchadaphiseksomphot Endowment Fund)","award":["REC.62-233-4-2"],"award-info":[{"award-number":["REC.62-233-4-2"]}]},{"name":"90th anniversary of Chulalongkorn University Fund (Ratchadaphiseksomphot Endowment Fund)","award":["GCUGR1125651010D (No.010)"],"award-info":[{"award-number":["GCUGR1125651010D (No.010)"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Toxins"],"abstract":"<jats:p>This study used all-atom molecular dynamics simulations to investigate the structural dynamics of Ves a 1, a phospholipase from Vespa affinis venom, and its interactions within a lipid membrane environment, both alone and in the presence of the inhibitor voxilaprevir. Simulations conducted over 1 \u00b5s for triplicate runs demonstrated system stability and convergence of structural properties. Our findings reveal that Ves a 1 engages in dynamic interactions with the lipid bilayer, involving key regions such as its lids, catalytic triad, and auxiliary site. The presence of voxilaprevir was observed to subtly alter these membrane interaction patterns and influence the enzyme\u2019s catalytic area, reflecting the inhibitor\u2019s impact within its physiological context. These results emphasize the crucial role of the lipid bilayer in shaping enzyme function and highlight voxilaprevir as a promising candidate for further inhibitor development, offering vital insights for rational drug design targeting membrane-associated proteins.<\/jats:p>","DOI":"10.3390\/toxins17080387","type":"journal-article","created":{"date-parts":[[2025,8,4]],"date-time":"2025-08-04T15:30:06Z","timestamp":1754321406000},"page":"387","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Atomistic-Level Structural Insight into Vespa Venom (Ves a 1) and Lipid Membrane Through the View of Molecular Dynamics Simulation"],"prefix":"10.3390","volume":"17","author":[{"given":"Nawanwat Chainuwong","family":"Pattaranggoon","sequence":"first","affiliation":[{"name":"Programme in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Faculty of Medical Technology, Rangsit University, Muang Pathumthani, Pathumthani 12000, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8076-2405","authenticated-orcid":false,"given":"Withan","family":"Teajaroen","sequence":"additional","affiliation":[{"name":"Health Service Center for Medical Technology and Physical Therapy, Faculty of Associated Medical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"},{"name":"CharoenLuck Group, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2672-7710","authenticated-orcid":false,"given":"Sakda","family":"Daduang","sequence":"additional","affiliation":[{"name":"Division of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Supot","family":"Hannongbua","sequence":"additional","affiliation":[{"name":"Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7402-3235","authenticated-orcid":false,"given":"Thanyada","family":"Rungrotmongkol","sequence":"additional","affiliation":[{"name":"Programme in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Center of Excellence in Structural and Computational Biology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6017-7519","authenticated-orcid":false,"given":"Varomyalin","family":"Tipmanee","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Hat Yai, Songkhla 90110, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,31]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1159\/000024440","article-title":"Structure and biology of stinging insect venom allergens","volume":"123","author":"King","year":"2000","journal-title":"Int. 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