{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T04:50:50Z","timestamp":1790139050284,"version":"4.0.1"},"reference-count":116,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,2,7]],"date-time":"2023-02-07T00:00:00Z","timestamp":1675728000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003141","name":"CONACyT","doi-asserted-by":"publisher","award":["256927"],"award-info":[{"award-number":["256927"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003141","name":"CONACyT","doi-asserted-by":"publisher","award":["320243"],"award-info":[{"award-number":["320243"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>As the rate of discovery of new antibacterial compounds for multidrug-resistant bacteria is declining, there is an urge for the search for molecules that could revert this tendency. Acinetobacter\u00a0baumannii has emerged as a highly virulent Gram-negative bacterium that has acquired multiple resistance mechanisms against antibiotics and is considered of critical priority. In this work, we developed a quantitative structure-property relationship (QSPR) model with 592 compounds for the identification of structural parameters related to their property as antibacterial agents against A. baumannii. QSPR mathematical validation (R2 = 70.27, RN\u00a0= \u22120.008, a(R2)\u00a0= 0.014, and \u03b4K = 0.021) and its prediction ability (Q2LMO= 67.89, Q2EXT = 67.75, a(Q2) = \u22120.068, \u03b4Q = 0.0, rm2\u00af = 0.229, and \u0394rm2 = 0.522) were obtained with different statistical parameters; additional validation was done using three sets of external molecules (R2 = 72.89, 71.64 and 71.56). We used the QSPR model to perform a virtual screening on the BIOFACQUIM natural product database. From this screening, our model showed that molecules 32 to 35 and 54 to 68, isolated from different extracts of plants of the Ipomoea sp., are potential antibacterials against A. baumannii. Furthermore, biological assays showed that molecules 56 and 60 to 64 have a wide antibacterial activity against clinically isolated strains of A. baumannii, as well as other multidrug-resistant bacteria, including Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, and Pseudomonas aeruginosa. Finally, we propose 60 as a potential lead compound due to its broad-spectrum activity and its structural simplicity. Therefore, our QSPR model can be used as a tool for the investigation and search for new antibacterial compounds against A. baumannii.<\/jats:p>","DOI":"10.3390\/ph16020250","type":"journal-article","created":{"date-parts":[[2023,2,8]],"date-time":"2023-02-08T02:29:08Z","timestamp":1675823348000},"page":"250","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Identification of a Family of Glycoside Derivatives Biologically Active against Acinetobacter baumannii and Other MDR Bacteria Using a QSPR Model"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8162-5269","authenticated-orcid":false,"given":"Francisco Jos\u00e9","family":"Palacios-Can","sequence":"first","affiliation":[{"name":"Centro de Investigaci\u00f3n en Din\u00e1mica Celular (CIDC), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"},{"name":"Centro de Investigaciones Qu\u00edmicas (CIQ), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6580-2990","authenticated-orcid":false,"given":"Jes\u00fas","family":"Silva-S\u00e1nchez","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n sobre Enfermedades Infecciosas, Instituto Nacional de Salud P\u00fablica (INSP), Av. Universidad 655, Col. Sta. Ma. Ahuacatitlan, Cuernavaca 62100, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ismael","family":"Le\u00f3n-Rivera","sequence":"additional","affiliation":[{"name":"Centro de Investigaciones Qu\u00edmicas (CIQ), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hugo","family":"Tlahuext","sequence":"additional","affiliation":[{"name":"Centro de Investigaciones Qu\u00edmicas (CIQ), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7755-2936","authenticated-orcid":false,"given":"Nina","family":"Pastor","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n en Din\u00e1mica Celular (CIDC), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9716-9376","authenticated-orcid":false,"given":"Rodrigo Said","family":"Razo-Hern\u00e1ndez","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n en Din\u00e1mica Celular (CIDC), Universidad Aut\u00f3noma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, Cuernavaca 62209, Morelos, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,2,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"e51","DOI":"10.1093\/cid\/ciw118","article-title":"Implementing an Antibiotic Stewardship Program: Guidelines by the Infectious Diseases Society of America and the Society for Healthcare Epidemiology of America","volume":"62","author":"Barlam","year":"2016","journal-title":"Clin. Infect. 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