{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T14:08:30Z","timestamp":1791900510473,"version":"4.3.4"},"reference-count":71,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,3,7]],"date-time":"2023-03-07T00:00:00Z","timestamp":1678147200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["CB-254600"],"award-info":[{"award-number":["CB-254600"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["PDCPN-782"],"award-info":[{"award-number":["PDCPN-782"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"name":"SIP-COFAA\/IPN","award":["CB-254600"],"award-info":[{"award-number":["CB-254600"]}]},{"name":"SIP-COFAA\/IPN","award":["PDCPN-782"],"award-info":[{"award-number":["PDCPN-782"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Aedes aegypti is a vector for the arbovirus responsible for yellow fever, Zika and Chikungunya virus. Essential oils and their constituents are known for their larvicidal properties and are strong candidates for mosquito control. This work aimed to develop a quantitative structure\u2013activity study and molecular screening for the search and design of new larvicidal agents. Twenty-five monoterpenes with previously evaluated larvicidal activity were built and optimized using computational tools. QSAR models were constructed through genetic algorithms from the larvicidal activity and the calculation of theoretical descriptors for each molecule. Docking studies on acetylcholinesterase (AChE) and sterol carrier protein (SCP-2) were also carried out. Results demonstrate that the epoxide groups in the structure of terpenes hinder larvicidal activity, while lipophilicity plays an important role in enhancing biological activity. Larvicidal activity correlates with the interaction of the sterol-carrier protein. Of the 25 compounds evaluated, carvacrol showed the highest larvicidal activity with an LC50 of 8.8 \u00b5g\/mL. The information included in this work contributes to describing the molecular, topological, and quantum mechanical properties related to the larvicidal activity of monoterpenes and their derivatives.<\/jats:p>","DOI":"10.3390\/molecules28062454","type":"journal-article","created":{"date-parts":[[2023,3,8]],"date-time":"2023-03-08T02:08:14Z","timestamp":1678241294000},"page":"2454","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":20,"title":["Terpenic Constituents of Essential Oils with Larvicidal Activity against Aedes Aegypti: A QSAR and Docking Molecular Study"],"prefix":"10.3390","volume":"28","author":[{"given":"Adri\u00e1n Ulises","family":"Cruz-Castillo","sequence":"first","affiliation":[{"name":"Campus Coyoac\u00e1n, Universidad del Valle de M\u00e9xico, Calzada De Tlalpan No. 3016 y 3058, Ex Hacienda Coapa, Delegaci\u00f3n Coyoac\u00e1n, Ciudad de M\u00e9xico 04910, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4954-2631","authenticated-orcid":false,"given":"Luz Mar\u00eda","family":"Rodr\u00edguez-Valdez","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Chihuahua, Circuito Universitario S\/N Campus Universitario II, Chihuahua 31125, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4973-5265","authenticated-orcid":false,"given":"Jos\u00e9","family":"Correa-Basurto","sequence":"additional","affiliation":[{"name":"Escuela Superior de Medicina, Instituto Polit\u00e9cnico Nacional, Plan de San Luis y D\u00edaz Mir\u00f3n S\/N Col. 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Santo Tomas, Ciudad de M\u00e9xico 11340, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0396-1205","authenticated-orcid":false,"given":"Sergio","family":"Andrade-Ochoa","sequence":"additional","affiliation":[{"name":"Campus Coyoac\u00e1n, Universidad del Valle de M\u00e9xico, Calzada De Tlalpan No. 3016 y 3058, Ex Hacienda Coapa, Delegaci\u00f3n Coyoac\u00e1n, Ciudad de M\u00e9xico 04910, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1827-6844","authenticated-orcid":false,"given":"Guadalupe Virginia","family":"Nev\u00e1rez-Moorill\u00f3n","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Qu\u00edmicas, Universidad Aut\u00f3noma de Chihuahua, Circuito Universitario S\/N Campus Universitario II, Chihuahua 31125, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1231","DOI":"10.1056\/NEJMra1406035","article-title":"Chikungunya virus and the global spread of a mosquito-borne disease","volume":"372","author":"Weaver","year":"2015","journal-title":"N. 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