{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,11]],"date-time":"2026-04-11T06:58:27Z","timestamp":1775890707156,"version":"3.50.1"},"reference-count":56,"publisher":"Springer Science and Business Media LLC","license":[{"start":{"date-parts":[[2026,4,11]],"date-time":"2026-04-11T00:00:00Z","timestamp":1775865600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,4,11]],"date-time":"2026-04-11T00:00:00Z","timestamp":1775865600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Folia Microbiol"],"DOI":"10.1007\/s12223-026-01474-6","type":"journal-article","created":{"date-parts":[[2026,4,11]],"date-time":"2026-04-11T06:22:06Z","timestamp":1775888526000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational identification and multi-level validation of marine fungal metabolites as potent inhibitors of Acinetobacter baumannii GuaB"],"prefix":"10.1007","author":[{"given":"Abida","family":"Khan","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hayat Ali","family":"Alzahrani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shatha","family":"Alzahrani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hayaa M.","family":"Alhuthali","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maram Jameel","family":"Hulbah","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdullah R.","family":"Alzahrani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zia Ur","family":"Rehman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohd","family":"Imran","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,4,11]]},"reference":[{"key":"1474_CR1","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/j.phytol.2017.11.003","volume":"23","author":"S Agrawal","year":"2018","unstructured":"Agrawal S, Adholeya A, Barrow CJ, Deshmukh SK (2018) Marine fungi: an untapped bioresource for future cosmeceuticals. Phytochem Lett 23:15\u201320. https:\/\/doi.org\/10.1016\/j.phytol.2017.11.003","journal-title":"Phytochem Lett"},{"key":"1474_CR2","doi-asserted-by":"publisher","first-page":"608","DOI":"10.3390\/toxins15100608","volume":"15","author":"JM Ahn","year":"2023","unstructured":"Ahn JM, Kim J, Kim K (2023) Ensemble machine learning of gradient boosting (XGBoost, LightGBM, CatBoost) and attention-based CNN-LSTM for harmful algal blooms forecasting. Toxins 15:608. https:\/\/doi.org\/10.3390\/toxins15100608","journal-title":"Toxins"},{"key":"1474_CR3","doi-asserted-by":"publisher","first-page":"96","DOI":"10.3390\/ph18010096","volume":"18","author":"JJ Alc\u00e1zar","year":"2025","unstructured":"Alc\u00e1zar JJ, S\u00e1nchez I, Merino C, Monasterio B, Sajuria G, Miranda D, D\u00edaz F, Campod\u00f3nico PR (2025) A simple machine learning-based quantitative structure-activity relationship model for predicting pic50 inhibition values of FLT3 tyrosine kinase. Pharmaceuticals 18:96. https:\/\/doi.org\/10.3390\/ph18010096","journal-title":"Pharmaceuticals"},{"key":"1474_CR4","doi-asserted-by":"publisher","first-page":"1842","DOI":"10.3390\/ph18121842","volume":"18","author":"MA Aljasir","year":"2025","unstructured":"Aljasir MA, Ahmad S (2025) Decoding GuaB: machine learning-powered discovery of enzyme inhibitors against the superbug Acinetobacter baumannii. Pharmaceuticals 18:1842. https:\/\/doi.org\/10.3390\/ph18121842","journal-title":"Pharmaceuticals"},{"key":"1474_CR5","doi-asserted-by":"publisher","first-page":"1086","DOI":"10.3390\/antibiotics11081086","volume":"11","author":"D Alrahmany","year":"2022","unstructured":"Alrahmany D, Omar AF, Alreesi A, Harb G, Ghazi IM (2022) Acinetobacter baumannii infection-related mortality in hospitalized patients: risk factors and potential targets for clinical and antimicrobial stewardship interventions. Antibiotics 11:1086. https:\/\/doi.org\/10.3390\/antibiotics11081086","journal-title":"Antibiotics"},{"key":"1474_CR6","doi-asserted-by":"publisher","first-page":"116920","DOI":"10.1016\/j.ejmech.2024.116920","volume":"280","author":"N Ayoub","year":"2024","unstructured":"Ayoub N, Upadhyay A, T\u00eate A, Pietrancosta N, Munier-Lehmann H, O\u2019Sullivan TP (2024) Synthesis, evaluation and mechanistic insights of novel IMPDH inhibitors targeting ESKAPEE bacteria. Eur J Med Chem 280:116920. https:\/\/doi.org\/10.1016\/j.ejmech.2024.116920","journal-title":"Eur J Med Chem"},{"key":"1474_CR7","doi-asserted-by":"publisher","first-page":"279","DOI":"10.3390\/md23070279","volume":"23","author":"M Azhari","year":"2025","unstructured":"Azhari M, Merliani N, Singgih M, Arai M, Julianti E (2025) Insights into natural products from marine-derived fungi with antimycobacterial properties: opportunities and challenges. Mar Drugs 23:279. https:\/\/doi.org\/10.3390\/md23070279","journal-title":"Mar Drugs"},{"key":"1474_CR8","doi-asserted-by":"publisher","first-page":"5777","DOI":"10.3390\/ijms24065777","volume":"24","author":"A Baran","year":"2023","unstructured":"Baran A, Kwiatkowska A, Potocki L (2023) Antibiotics and bacterial resistance\u2014a short story of an endless arms race. Int J Mol Sci 24:5777. https:\/\/doi.org\/10.3390\/ijms24065777","journal-title":"Int J Mol Sci"},{"key":"1474_CR9","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1186\/s13321-020-00456-1","volume":"12","author":"AP Bento","year":"2020","unstructured":"Bento AP, Hersey A, F\u00e9lix E, Landrum G, Gaulton A, Atkinson F, Bellis LJ, De Veij M, Leach AR (2020) An open source chemical structure curation pipeline using RDKit. J Cheminform 12:51. https:\/\/doi.org\/10.1186\/s13321-020-00456-1","journal-title":"J Cheminform"},{"key":"1474_CR10","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) The protein data bank. Nucleic Acids Res 28:235\u2013242. https:\/\/doi.org\/10.1093\/nar\/28.1.235","journal-title":"Nucleic Acids Res"},{"key":"1474_CR11","doi-asserted-by":"publisher","first-page":"dlaf134","DOI":"10.1093\/jacamr\/dlaf134","volume":"7","author":"A Boutzoukas","year":"2025","unstructured":"Boutzoukas A, Doi Y (2025) The global epidemiology of carbapenem-resistant Acinetobacter baumannii. JAC Antimicrob Resist 7:dlaf134. https:\/\/doi.org\/10.1093\/jacamr\/dlaf134","journal-title":"JAC Antimicrob Resist"},{"key":"1474_CR12","doi-asserted-by":"publisher","unstructured":"Bowers KJ, Chow E, Xu H, Dror RO, Eastwood MP, Gregersen BA, Klepeis JL, Kolossv\u00e1ry I, Moraes MA, Sacerdoti FD, Salmon JK, Shan Y, Shaw DE (2006) Scalable algorithms for molecular dynamics simulations on commodity clusters. In: SC \u201906: Proceedings of the 2006 ACM\/IEEE conference on Supercomputing. Tampa, FL, p 84. https:\/\/doi.org\/10.1145\/1188455.1188544","DOI":"10.1145\/1188455.1188544"},{"key":"1474_CR13","doi-asserted-by":"publisher","first-page":"1309","DOI":"10.3390\/antibiotics10111309","volume":"10","author":"D Carcione","year":"2021","unstructured":"Carcione D, Siracusa C, Sulejmani A, Migliavacca R, Mercato A, Piazza A, Principe L, Clementi N, Mancini N, Leoni V, Intra J (2021) In vitro antimicrobial activity of the siderophore cephalosporin cefiderocol against Acinetobacter baumannii strains recovered from clinical samples. Antibiotics 10:1309. https:\/\/doi.org\/10.3390\/antibiotics10111309","journal-title":"Antibiotics"},{"key":"1474_CR14","doi-asserted-by":"publisher","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","author":"DA Case","year":"2005","unstructured":"Case DA, Cheatham TE 3rd, Darden T, Gohlke H, Luo R, Merz KM Jr, Onufriev A, Simmerling C, Wang B, Woods RJ (2005) The Amber biomolecular simulation programs. J Comput Chem 26:1668\u20131688. https:\/\/doi.org\/10.1002\/jcc.20290","journal-title":"J Comput Chem"},{"key":"1474_CR15","doi-asserted-by":"publisher","first-page":"1196774","DOI":"10.3389\/fmicb.2023.1196774","volume":"14","author":"I Cavallo","year":"2023","unstructured":"Cavallo I, Oliva A, Pages R, Sivori F, Truglio M, Fabrizio G, Pasqua M, Pimpinelli F, Di Domenico EG (2023) Acinetobacter baumannii in the critically ill: complex infections get complicated. Front Microbiol 14:1196774. https:\/\/doi.org\/10.3389\/fmicb.2023.1196774","journal-title":"Front Microbiol"},{"key":"1474_CR16","doi-asserted-by":"publisher","first-page":"e1501240","DOI":"10.1126\/sciadv.1501240","volume":"2","author":"D Chen","year":"2016","unstructured":"Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC (2016) Regulation of protein-ligand binding affinity by hydrogen bond pairing. Sci Adv 2:e1501240. https:\/\/doi.org\/10.1126\/sciadv.1501240","journal-title":"Sci Adv"},{"key":"1474_CR17","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","volume-title":"Chemical Biology: Methods and Protocols","author":"S Dallakyan","year":"2015","unstructured":"Dallakyan S, Olson AJ (2015) Small-molecule library screening by docking with PyRx. In: Hempel JE, Williams CH, Hong CC (eds) Chemical Biology: Methods and Protocols. Humana, New York, pp 243\u2013250. https:\/\/doi.org\/10.1007\/978-1-4939-2269-7_19"},{"key":"1474_CR18","doi-asserted-by":"publisher","first-page":"193","DOI":"10.1007\/978-1-62703-658-0_11","volume-title":"Protein Dynamics. Methods Mol Biol","author":"CC David","year":"2014","unstructured":"David CC, Jacobs DJ (2014) Principal component analysis: a method for determining the essential dynamics of proteins. In: Livesay D (ed) Protein Dynamics. Methods Mol Biol, vol 1084. Humana, Totowa, NJ, pp 193\u2013226. https:\/\/doi.org\/10.1007\/978-1-62703-658-0_11"},{"key":"1474_CR20","first-page":"82","volume":"40","author":"WL DeLano","year":"2002","unstructured":"DeLano WL (2002) PyMOL: An open-source molecular graphics tool. CCP4 Newsl on Protein Crystallog. 40:82\u201392. https:\/\/legacy.ccp4.ac.uk\/newsletters\/newsletter40\/11_pymol.pdf","journal-title":"CCP4 Newsl on Protein Crystallog"},{"key":"1474_CR19","doi-asserted-by":"publisher","first-page":"1501","DOI":"10.3390\/microorganisms13071501","volume":"13","author":"J de Souza","year":"2025","unstructured":"de Souza J, D\u2019Espindula HRS, Ribeiro IF, Gon\u00e7alves GA, Pillonetto M, Faoro H (2025) Carbapenem resistance in Acinetobacter baumannii: mechanisms, therapeutics, and innovations. Microorganisms 13:1501. https:\/\/doi.org\/10.3390\/microorganisms13071501","journal-title":"Microorganisms"},{"key":"1474_CR21","doi-asserted-by":"publisher","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","volume":"61","author":"J Eberhardt","year":"2021","unstructured":"Eberhardt J, Santos-Martins D, Tillack AF, Forli S (2021) AutoDock Vina 1.2.0: new docking methods, expanded force field, and Python bindings. J Chem Inf Model 61:3891\u20133898. https:\/\/doi.org\/10.1021\/acs.jcim.1c00203","journal-title":"J Chem Inf Model"},{"key":"1474_CR22","doi-asserted-by":"publisher","first-page":"620","DOI":"10.3390\/molecules27030620","volume":"27","author":"NT El-Shamy","year":"2022","unstructured":"El-Shamy NT, Alkaoud AM, Hussein RK, Ibrahim MA, Alhamzani AG, Abou-Krisha MM (2022) DFT, ADMET and molecular docking investigations for the antimicrobial activity of 6,6\u2019-diamino-1,1\u2019,3,3\u2019-tetramethyl-5,5\u2019-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]. Molecules 27:620. https:\/\/doi.org\/10.3390\/molecules27030620","journal-title":"Molecules"},{"key":"1474_CR23","doi-asserted-by":"publisher","first-page":"110643","DOI":"10.1016\/j.abb.2025.110643","volume":"775","author":"A Gupta","year":"2026","unstructured":"Gupta A, Purohit R (2026) Decoding rock1 inhibition: a comprehensive computational analysis of key binding determinants for rational design of novel neurotherapeutics. Arch Biochem Biophys 775:110643. https:\/\/doi.org\/10.1016\/j.abb.2025.110643","journal-title":"Arch Biochem Biophys"},{"key":"1474_CR24","doi-asserted-by":"publisher","first-page":"4415","DOI":"10.1039\/d5md00361j","volume":"16","author":"A Gupta","year":"2025","unstructured":"Gupta A, Thind AS, Purohit R (2025) EGFRAP: a predictive machine learning model for assessing small molecule activity against the epidermal growth factor receptor. RSC Med Chem 16:4415\u20134426. https:\/\/doi.org\/10.1039\/d5md00361j","journal-title":"RSC Med Chem"},{"key":"1474_CR26","doi-asserted-by":"publisher","first-page":"3079","DOI":"10.1021\/ct100315g","volume":"6","author":"SA Hayik","year":"2010","unstructured":"Hayik SA, Dunbrack R Jr, Merz KM Jr (2010) A mixed QM\/MM scoring function to predict protein-ligand binding affinity. J Chem Theory Comput 6:3079\u20133091. https:\/\/doi.org\/10.1021\/ct100315g","journal-title":"J Chem Theory Comput"},{"key":"1474_CR25","doi-asserted-by":"publisher","first-page":"36","DOI":"10.1186\/s13321-018-0293-8","volume":"10","author":"VD H\u00e4hnke","year":"2018","unstructured":"H\u00e4hnke VD, Kim S, Bolton EE (2018) PubChem chemical structure standardization. J Cheminform 10:36. https:\/\/doi.org\/10.1186\/s13321-018-0293-8","journal-title":"J Cheminform"},{"key":"1474_CR27","doi-asserted-by":"publisher","first-page":"913","DOI":"10.3390\/microorganisms13040913","volume":"13","author":"M Hu","year":"2025","unstructured":"Hu M, Chua SL (2025) Antibiotic-resistant Pseudomonas aeruginosa: current challenges and emerging alternative therapies. Microorganisms 13:913. https:\/\/doi.org\/10.3390\/microorganisms13040913","journal-title":"Microorganisms"},{"key":"1474_CR28","doi-asserted-by":"publisher","first-page":"107322","DOI":"10.1016\/j.compbiolchem.2020.107322","volume":"87","author":"LP Kagami","year":"2020","unstructured":"Kagami LP, Das Neves GM, Timmers LFSM, Caceres RA, de Azevedo WF Jr (2020) Geo-measures: a pymol plugin for protein structure ensembles analysis. Comput Biol Chem 87:107322. https:\/\/doi.org\/10.1016\/j.compbiolchem.2020.107322","journal-title":"Comput Biol Chem"},{"key":"1474_CR29","doi-asserted-by":"publisher","first-page":"e00897","DOI":"10.1128\/mbio.00897-24","volume":"15","author":"EM Kofoed","year":"2024","unstructured":"Kofoed EM, Aliagas I, Crawford T et al (2024) Discovery of guab inhibitors with efficacy against Acinetobacter baumannii infection. mBio 15:e00897\u2013e00824. https:\/\/doi.org\/10.1128\/mbio.00897-24","journal-title":"mBio"},{"key":"1474_CR30","doi-asserted-by":"publisher","first-page":"373","DOI":"10.3390\/pathogens10030373","volume":"10","author":"I Kyriakidis","year":"2021","unstructured":"Kyriakidis I, Vasileiou E, Pana ZD, Tragiannidis A (2021) Acinetobacter baumannii antibiotic resistance mechanisms. Pathogens 10:373. https:\/\/doi.org\/10.3390\/pathogens10030373","journal-title":"Pathogens"},{"key":"1474_CR31","doi-asserted-by":"publisher","first-page":"D509","DOI":"10.1093\/nar\/gkaa763","volume":"49","author":"C Lyu","year":"2021","unstructured":"Lyu C, Chen T, Qiang B, Liu N, Wang H, Zhang L, Liu Z (2021) CMNPD: A comprehensive marine natural products database towards facilitating drug discovery from the ocean. Nucleic Acids Res 49:D509\u2013D515. https:\/\/doi.org\/10.1093\/nar\/gkaa763","journal-title":"Nucleic Acids Res"},{"key":"1474_CR32","doi-asserted-by":"publisher","first-page":"9954","DOI":"10.1021\/jp003020w","volume":"105","author":"P Mark","year":"2001","unstructured":"Mark P, Nilsson L (2001) Structure and dynamics of the TIP3P, SPC, and SPC\/E water models at 298 K. J Phys Chem A 105:9954\u20139960. https:\/\/doi.org\/10.1021\/jp003020w","journal-title":"J Phys Chem A"},{"key":"1474_CR33","doi-asserted-by":"publisher","first-page":"3314","DOI":"10.1021\/ct300418h","volume":"8","author":"BR Miller","year":"2012","unstructured":"Miller BR, McGee TD, Swails JM, Homeyer N, Gohlke H, Roitberg AE (2012) MMPBSA.py: an efficient program for end-state free energy calculations. J Chem Theory Comput 8:3314\u20133321. https:\/\/doi.org\/10.1021\/ct300418h","journal-title":"J Chem Theory Comput"},{"key":"1474_CR34","doi-asserted-by":"publisher","first-page":"10093","DOI":"10.1021\/jo301612a","volume":"77","author":"E Nazarparvar","year":"2012","unstructured":"Nazarparvar E, Zahedi M, Klein E (2012) Density functional theory (B3LYP) study of substituent effects on O-H bond dissociation enthalpies of trans-resveratrol derivatives and the role of intramolecular hydrogen bonds. J Org Chem 77:10093\u201310104. https:\/\/doi.org\/10.1021\/jo301612a","journal-title":"J Org Chem"},{"key":"1474_CR35","doi-asserted-by":"publisher","first-page":"e24655","DOI":"10.1002\/jcla.24655","volume":"36","author":"DC Nwobodo","year":"2022","unstructured":"Nwobodo DC, Ugwu MC, Anie CO, Al-Ouqaili MTS, Ikem JC, Chigozie UV, Saki M (2022) Antibiotic resistance: the challenges and some emerging strategies for tackling a global menace. J Clin Lab Anal 36:e24655. https:\/\/doi.org\/10.1002\/jcla.24655","journal-title":"J Clin Lab Anal"},{"key":"1474_CR36","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open Babel: an open chemical toolbox. J Cheminform 3:33. https:\/\/doi.org\/10.1186\/1758-2946-3-33","journal-title":"J Cheminform"},{"key":"1474_CR37","doi-asserted-by":"publisher","first-page":"889","DOI":"10.1016\/j.jmgm.2009.01.006","volume":"27","author":"E Papaleo","year":"2009","unstructured":"Papaleo E, Mereghetti P, Fantucci P, Grandori R, De Gioia L (2009) Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case. J Mol Graph Model 27:889\u2013899. https:\/\/doi.org\/10.1016\/j.jmgm.2009.01.006","journal-title":"J Mol Graph Model"},{"key":"1474_CR38","doi-asserted-by":"publisher","first-page":"538","DOI":"10.1128\/CMR.00058-07","volume":"21","author":"AY Peleg","year":"2008","unstructured":"Peleg AY, Seifert H, Paterson DL (2008) Acinetobacter baumannii: Emergence of a successful pathogen. Clin Microbiol Rev 21:538\u2013582. https:\/\/doi.org\/10.1128\/CMR.00058-07","journal-title":"Clin Microbiol Rev"},{"key":"1474_CR39","doi-asserted-by":"publisher","first-page":"e00102","DOI":"10.1128\/jb.00102-24","volume":"206","author":"Y Peng","year":"2024","unstructured":"Peng Y, Moffat JG, DuPai C, Kofoed EM, Skippington E, Modrusan Z, Gloor SL, Clark K, Xu Y, Li S (2024) Differential effects of inosine monophosphate dehydrogenase (IMPDH\/GuaB) inhibition in Acinetobacter baumannii and Escherichia coli. J Bacteriol 206:e00102\u2013e00124. https:\/\/doi.org\/10.1128\/jb.00102-24","journal-title":"J Bacteriol"},{"key":"1474_CR40","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE (2004) UCSF Chimera\u2013a visualization system for exploratory research and analysis. J Comput Chem 25:1605\u20131612. https:\/\/doi.org\/10.1002\/jcc.20084","journal-title":"J Comput Chem"},{"key":"1474_CR41","doi-asserted-by":"publisher","first-page":"e0108624","DOI":"10.1128\/aac.01086-24","volume":"69","author":"JM Pogue","year":"2025","unstructured":"Pogue JM, Harrington J, Wangchinda W, Kaye KS (2025) New perspectives on antimicrobial agents: sulbactam-durlobactam. Antimicrob Agents Chemother 69:e0108624. https:\/\/doi.org\/10.1128\/aac.01086-24","journal-title":"Antimicrob Agents Chemother"},{"key":"1474_CR42","doi-asserted-by":"publisher","first-page":"261","DOI":"10.3390\/antibiotics13030261","volume":"13","author":"P Rafailidis","year":"2024","unstructured":"Rafailidis P, Panagopoulos P, Koutserimpas C, Samonis G (2024) Current therapeutic approaches for multidrug-resistant and extensively drug-resistant Acinetobacter baumannii infections. Antibiotics 13:261. https:\/\/doi.org\/10.3390\/antibiotics13030261","journal-title":"Antibiotics"},{"key":"1474_CR43","doi-asserted-by":"publisher","first-page":"673","DOI":"10.1038\/s41586-023-05905-z","volume":"616","author":"AV Sadybekov","year":"2023","unstructured":"Sadybekov AV, Katritch V (2023) Computational approaches streamlining drug discovery. Nature 616:673\u2013685. https:\/\/doi.org\/10.1038\/s41586-023-05905-z","journal-title":"Nature"},{"key":"1474_CR44","doi-asserted-by":"publisher","first-page":"1165","DOI":"10.3390\/pathogens14111165","volume":"14","author":"E Serretiello","year":"2025","unstructured":"Serretiello E, De Prisco M, Di Siervi G et al (2025) A nine-year review of Acinetobacter baumannii infections frequency and antimicrobial resistance in a single-center study in Salerno, Italy. Pathogens 14:1165. https:\/\/doi.org\/10.3390\/pathogens14111165","journal-title":"Pathogens"},{"key":"1474_CR45","doi-asserted-by":"publisher","first-page":"e70472","DOI":"10.1002\/pro.70472","volume":"35","author":"B Sharma","year":"2026","unstructured":"Sharma B, Singh R, Kumar A, Das P, Purohit R (2026) Expanding the therapeutic landscape of PDE10A inhibition through alchemical absolute binding free energy calculations and in vitro evaluation. Protein Sci 35:e70472. https:\/\/doi.org\/10.1002\/pro.70472","journal-title":"Protein Sci"},{"key":"1474_CR46","doi-asserted-by":"publisher","first-page":"103020","DOI":"10.1016\/j.sbi.2025.103020","volume":"92","author":"J Sim","year":"2025","unstructured":"Sim J, Kim D, Kim B, Choi J, Lee J (2025) Recent advances in AI-driven protein-ligand interaction predictions. Curr Opin Struct Biol 92:103020. https:\/\/doi.org\/10.1016\/j.sbi.2025.103020","journal-title":"Curr Opin Struct Biol"},{"key":"1474_CR47","doi-asserted-by":"publisher","first-page":"151575","DOI":"10.1016\/j.bbrc.2025.151575","volume":"756","author":"R Singh","year":"2025","unstructured":"Singh R, Purohit R (2025) Determining the effect of natural compounds on mutations of pyrazinamidase in multidrug-resistant tuberculosis: Illuminating the dark tunnel. Biochem Biophys Res Commun 756:151575. https:\/\/doi.org\/10.1016\/j.bbrc.2025.151575","journal-title":"Biochem Biophys Res Commun"},{"key":"1474_CR48","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-025-11332-1","author":"R Singh","year":"2025","unstructured":"Singh R, Tripathi V, Dwivedi VD, Chouhan G (2025) Mechanistic inhibition of FtsZ-driven bacterial cytokinesis by natural products: an integrated machine learning and advanced drug discovery approach. Mol Divers. https:\/\/doi.org\/10.1007\/s11030-025-11332-1","journal-title":"Mol Divers"},{"key":"1474_CR49","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1021\/acsinfecdis.6b00102","volume":"3","author":"V Singh","year":"2017","unstructured":"Singh V, Donini S, Pacitto A et al (2017) The inosine monophosphate dehydrogenase, Guab2, is a vulnerable new bactericidal drug target for tuberculosis. ACS Infect Dis 3:5\u201317. https:\/\/doi.org\/10.1021\/acsinfecdis.6b00102","journal-title":"ACS Infect Dis"},{"key":"1474_CR50","doi-asserted-by":"publisher","first-page":"e1340","DOI":"10.1002\/wcms.1340","volume":"8","author":"Q Sun","year":"2018","unstructured":"Sun Q, Berkelbach TC, Blunt NS et al (2018) PySCF: The Python-based simulations of chemistry framework. WIREs Comput Mol Sci 8:e1340. https:\/\/doi.org\/10.1002\/wcms.1340","journal-title":"WIREs Comput Mol Sci"},{"key":"1474_CR51","doi-asserted-by":"publisher","first-page":"111367","DOI":"10.1016\/j.isci.2024.111367","volume":"27","author":"A Thacharodi","year":"2024","unstructured":"Thacharodi A, Vithlani A, Hassan S, Alqahtani A, Pugazhendhi A (2024) Carbapenem-resistant Acinetobacter baumannii raises global alarm for new antibiotic regimens. iScience 27:111367. https:\/\/doi.org\/10.1016\/j.isci.2024.111367","journal-title":"iScience"},{"key":"1474_CR52","doi-asserted-by":"publisher","first-page":"1466","DOI":"10.1002\/jcc.21707","volume":"32","author":"CW Yap","year":"2011","unstructured":"Yap CW (2011) PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J Comput Chem 32:1466\u20131474. https:\/\/doi.org\/10.1002\/jcc.21707","journal-title":"J Comput Chem"},{"key":"1474_CR53","doi-asserted-by":"publisher","first-page":"1565965","DOI":"10.3389\/fmicb.2025.1565965","volume":"16","author":"AY Yehya","year":"2025","unstructured":"Yehya AY, Ezzeddine Z, Chakkour M et al (2025) The intricacies of Acinetobacter baumannii: a multifaceted comprehensive review of a multidrug-resistant pathogen and its clinical significance and implications. Front Microbiol 16:1565965. https:\/\/doi.org\/10.3389\/fmicb.2025.1565965","journal-title":"Front Microbiol"},{"key":"1474_CR54","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1021\/acsmedchemlett.9b00536","volume":"11","author":"T Yukawa","year":"2020","unstructured":"Yukawa T, Naven R (2020) Utility of physicochemical properties for the prediction of toxicological outcomes: Takeda perspective. ACS Med Chem Lett 11:203\u2013209. https:\/\/doi.org\/10.1021\/acsmedchemlett.9b00536","journal-title":"ACS Med Chem Lett"},{"key":"1474_CR55","doi-asserted-by":"publisher","first-page":"24","DOI":"10.12691\/ajmo-5-1-3","volume":"5","author":"MJR Yunta","year":"2017","unstructured":"Yunta MJR (2017) It is important to compute intramolecular hydrogen bonding in drug design? Am J Model Optim 5:24\u201357. https:\/\/doi.org\/10.12691\/ajmo-5-1-3","journal-title":"Am J Model Optim"},{"key":"1474_CR56","doi-asserted-by":"publisher","first-page":"1023","DOI":"10.1016\/j.tibs.2022.07.002","volume":"47","author":"E Zacharioudakis","year":"2022","unstructured":"Zacharioudakis E, Gavathiotis E (2022) Targeting protein conformations with small molecules to control protein complexes. Trends Biochem Sci 47:1023\u20131037. https:\/\/doi.org\/10.1016\/j.tibs.2022.07.002","journal-title":"Trends Biochem Sci"}],"container-title":["Folia Microbiologica"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s12223-026-01474-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s12223-026-01474-6","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s12223-026-01474-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,11]],"date-time":"2026-04-11T06:22:07Z","timestamp":1775888527000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s12223-026-01474-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,11]]},"references-count":56,"alternative-id":["1474"],"URL":"https:\/\/doi.org\/10.1007\/s12223-026-01474-6","relation":{},"ISSN":["0015-5632","1874-9356"],"issn-type":[{"value":"0015-5632","type":"print"},{"value":"1874-9356","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,11]]},"assertion":[{"value":"21 January 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 March 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 April 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}]}}