{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T04:15:13Z","timestamp":1767845713100,"version":"3.49.0"},"reference-count":69,"publisher":"MDPI AG","issue":"20","license":[{"start":{"date-parts":[[2022,10,21]],"date-time":"2022-10-21T00:00:00Z","timestamp":1666310400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006595","name":"Ministry of Research, Innovation, and Digitization, CNCS\/CCCDI\u2013UEFISCDI","doi-asserted-by":"publisher","award":["PN-III-P1\u20131.1-TE-2019\u20130910"],"award-info":[{"award-number":["PN-III-P1\u20131.1-TE-2019\u20130910"]}],"id":[{"id":"10.13039\/501100006595","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006595","name":"Ministry of Research, Innovation, and Digitization, CNCS\/CCCDI\u2013UEFISCDI","doi-asserted-by":"publisher","award":["37PFE\/30.12.2021"],"award-info":[{"award-number":["37PFE\/30.12.2021"]}],"id":[{"id":"10.13039\/501100006595","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Ministry of Research, Innovation, and Digitization through Programme 1-Development of the National Research and Development System, Subprogramme 1.2-Institutional Performance-Funding Projects for Excellence in RDI","award":["PN-III-P1\u20131.1-TE-2019\u20130910"],"award-info":[{"award-number":["PN-III-P1\u20131.1-TE-2019\u20130910"]}]},{"name":"Ministry of Research, Innovation, and Digitization through Programme 1-Development of the National Research and Development System, Subprogramme 1.2-Institutional Performance-Funding Projects for Excellence in RDI","award":["37PFE\/30.12.2021"],"award-info":[{"award-number":["37PFE\/30.12.2021"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Raman spectra of oxacillin (OXN), carbenicillin (CBC), and azlocillin (AZL) are reported for the first time together with their full assignment of the normal modes, as calculated using Density Functional Theory (DFT) methods with the B3LYP exchange-correlation functional coupled to the 6-31G(d) and 6-311+G(2d,p) basis sets. Molecular docking studies were performed on five penicillins, including OXN, CBC, and AZL. Subsequently, their chemical reactivity and correlated efficiency towards specific pathogenic strains were revealed by combining frontier molecular orbital (FMO) data with molecular electrostatic potential (MEP) surfaces. Their bactericidal activity was tested and confirmed on a couple of species, both Gram-positive and Gram-negative, by using the disk diffusion method. Additionally, a surface-enhanced Raman spectroscopy (SERS)\u2014principal component analysis (PCA)-based resistogram of A. hydrophila is proposed as a clinically relevant insight resulting from the synergistic cheminformatics and vibrational study on CBC and AZL.<\/jats:p>","DOI":"10.3390\/ijms232012685","type":"journal-article","created":{"date-parts":[[2022,10,24]],"date-time":"2022-10-24T04:40:36Z","timestamp":1666586436000},"page":"12685","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Cheminformatics Study on Structural and Bactericidal Activity of Latest Generation \u03b2-Lactams on Widespread Pathogens"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5250-2534","authenticated-orcid":false,"given":"Ana Maria Raluca","family":"Gherman","sequence":"first","affiliation":[{"name":"Department of Molecular and Biomolecular Physics, National Institute for R&D of Isotopic and Molecular Technologies, Donat 67-103, 400293 Cluj-Napoca, Romania"},{"name":"Faculty of Physics, Babe\u0219-Bolyai University, Kog\u0103lniceanu 1, 400084 Cluj-Napoca, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0435-2105","authenticated-orcid":false,"given":"Nicoleta Elena","family":"Dina","sequence":"additional","affiliation":[{"name":"Department of Molecular and Biomolecular Physics, National Institute for R&D of Isotopic and Molecular Technologies, Donat 67-103, 400293 Cluj-Napoca, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0935-4134","authenticated-orcid":false,"given":"Vasile","family":"Chi\u0219","sequence":"additional","affiliation":[{"name":"Faculty of Physics, Babe\u0219-Bolyai University, Kog\u0103lniceanu 1, 400084 Cluj-Napoca, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,10,21]]},"reference":[{"key":"ref_1","unstructured":"Sweetman-Martindale, S.C. (2009). The Complete Drug Reference, 3-Pharmaceutical Press."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"318","DOI":"10.1002\/jrs.1464","article-title":"Raman and SERS investigations of potassium benzylpenicillin","volume":"37","author":"Iliescu","year":"2006","journal-title":"J. Raman Spectrosc."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"759","DOI":"10.1007\/s13738-013-0349-7","article-title":"Investigation of the electronic structure and the structural stability of selected penicillins by Density Functional calculations of 14N nuclear quadrupole resonance parameters","volume":"11","author":"Ahmadinejad","year":"2014","journal-title":"J. Iran. Chem. Soc."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.1366\/0003702924124501","article-title":"Surface-enhanced Raman study of benzylpenicillin","volume":"46","author":"Reipa","year":"1992","journal-title":"Appl. Spectrosc."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"979","DOI":"10.1016\/j.saa.2014.09.120","article-title":"Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy","volume":"136 Pt B","author":"Filgueiras","year":"2015","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"474","DOI":"10.1016\/j.saa.2015.01.016","article-title":"Rapid monitoring of benzylpenicillin sodium using Raman and surface enhanced Raman spectroscopy","volume":"140","author":"Jiang","year":"2015","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"451","DOI":"10.3109\/03639047709055624","article-title":"Determination of drug polymorphs by laser Raman spectroscopy. I. Ampicillin and Griseofulvin","volume":"3","author":"Bellows","year":"1977","journal-title":"Drug Dev. Ind. Pharm."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1016\/j.jpba.2014.08.021","article-title":"Characterization of polymorphic ampicillin forms","volume":"100","author":"Baraldi","year":"2014","journal-title":"J. Pharm. Biomed. Anal."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"9800","DOI":"10.1039\/C5NJ01779C","article-title":"Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: A combined DFT and AIM approach","volume":"39","author":"Khan","year":"2015","journal-title":"New J. Chem."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1080\/08927022.2015.1089996","article-title":"A computational study on molecular structure, multiple interactions, chemical reactivity and molecular docking studies on 6[D (\u2212) \u03b1-amino-phenyl-acetamido] penicillanic acid (ampicillin)","volume":"42","author":"Shukla","year":"2016","journal-title":"Mol. Simul."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.molstruc.2016.11.057","article-title":"Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach","volume":"1131","author":"Shukla","year":"2017","journal-title":"J. Mol. Struct."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"628","DOI":"10.1002\/qua.21165","article-title":"Electronic structure and physicochemical properties of selected penicillins","volume":"107","author":"Raya","year":"2007","journal-title":"Int. J. Quantum Chem."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1016\/j.saa.2018.06.059","article-title":"SERS investigation and high sensitive detection of carbenicillin disodium drug on the Ag substrate","volume":"204","author":"Jiang","year":"2018","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"14515","DOI":"10.1039\/C5NR03318G","article-title":"The gold\/ampicillin interface at the atomic scale","volume":"7","author":"Tarrat","year":"2015","journal-title":"Nanoscale"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"710","DOI":"10.1016\/j.talanta.2015.07.015","article-title":"Utility of surface enhanced Raman spectroscopy (SERS) for elucidation and simultaneous determination of some penicillins and penicilloic acid using hydroxylamine silver nanoparticles","volume":"144","author":"Refaat","year":"2015","journal-title":"Talanta"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/j.micpath.2018.08.023","article-title":"Peptides as adjuvants for ampicillin and oxacillin against methicillin-resistant Staphylococcus aureus (MRSA)","volume":"124","author":"Rishi","year":"2018","journal-title":"Microb. Pathog."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"571","DOI":"10.3389\/fmicb.2019.00571","article-title":"Membrane vesicles are the dominant structural components of ceftazidime-induced biofilm formation in an oxacillin-sensitive MRSA","volume":"10","author":"He","year":"2019","journal-title":"Front. Microbiol."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"480","DOI":"10.1016\/j.ijpharm.2017.04.080","article-title":"Designed positively charged cyclodextrin hosts with enhanced binding of penicillins as carriers for the delivery of antibiotics: The case of oxacillin","volume":"531","author":"Agnes","year":"2017","journal-title":"Int. J. Pharm."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"657","DOI":"10.1128\/CMR.18.4.657-686.2005","article-title":"Extended-spectrum beta-lactamases: A clinical update","volume":"18","author":"Paterson","year":"2005","journal-title":"Clin. Microbiol. Rev."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"120924","DOI":"10.1016\/j.saa.2022.120924","article-title":"A simple and sensitive AuNPs-based colorimetric aptasensor for specific detection of azlocillin","volume":"271","author":"Xiao","year":"2022","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"121232","DOI":"10.1016\/j.saa.2022.121232","article-title":"3D silver metallized nanotrenches fabricated by nanoimprint lithography as flexible SERS detection platform","volume":"276","author":"Marconi","year":"2022","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_22","doi-asserted-by":"crossref","unstructured":"Liu, T.-T., Lin, Y.-H., Hung, C.-S., Liu, T.-J., Chen, Y., Huang, Y.-C., Tsai, T.-H., Wang, H.-H., Wang, D.-W., and Wang, J.-K. (2009). A high speed detection platform based on surface-enhanced Raman scattering for monitoring antibiotic-induced chemical changes in bacteria cell wall. PLoS ONE, 4.","DOI":"10.1371\/journal.pone.0005470"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"12538","DOI":"10.1038\/s41598-020-68855-w","article-title":"Rapid antibiotic susceptibility testing of bacteria from patients\u2019 blood via assaying bacterial metabolic response with surface-enhanced Raman spectroscopy","volume":"10","author":"Han","year":"2020","journal-title":"Sci. Rep."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/j.tsf.2005.08.359","article-title":"Preparation of silver nanoparticles by photo-reduction for surface-enhanced Raman scattering","volume":"496","author":"Jia","year":"2006","journal-title":"Thin Solid Film."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"3051","DOI":"10.1007\/s00216-014-7761-4","article-title":"Towards a receptor-free immobilization and SERS detection of urinary tract infections causative pathogens","volume":"406","author":"Mircescu","year":"2014","journal-title":"Anal. Bioanal. Chem."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1525","DOI":"10.1021\/ac402935p","article-title":"SERS detection of bacteria in water by in situ coating with Ag nanoparticles","volume":"86","author":"Zhou","year":"2014","journal-title":"Anal. Chem."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"6553","DOI":"10.1021\/acs.analchem.5b01271","article-title":"Label-free in situ discrimination of live and dead bacteria by surface-enhanced Raman scattering","volume":"87","author":"Zhou","year":"2015","journal-title":"Anal. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"113740","DOI":"10.1016\/j.bios.2021.113740","article-title":"A 3D-ACEK\/SERS system for highly efficient and selectable electrokinetic bacteria concentration\/detection\/ antibiotic-susceptibility-test on whole blood","volume":"197","author":"Chen","year":"2022","journal-title":"Biosens. Bioelectron."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"121070","DOI":"10.1016\/j.saa.2022.121070","article-title":"Dynamic insights into increasing antibiotic resistance in Staphylococcus aureus by label-free SERS using a portable Raman spectrometer","volume":"273","author":"Zhang","year":"2022","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"339373","DOI":"10.1016\/j.aca.2021.339373","article-title":"SERS and advanced chemometrics\u2014Utilization of Siamese neural network for picomolar identification of beta-lactam antibiotics resistance gene fragment","volume":"1192","author":"Skvortsova","year":"2022","journal-title":"Anal. Chim. Acta"},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"Zhang, P., Wu, X.-H., Su, L., Wang, H.-Q., Lin, T.-F., Fang, Y.-P., Zhao, H.-M., Lu, W.-J., Liu, M.-J., and Liu, W.-B. (2022). Rapid, Label-free prediction of antibiotic resistance in Salmonella typhimurium by surface-enhanced Raman spectroscopy. Int. J. Mol. Sci., 23.","DOI":"10.3390\/ijms23031356"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1805","DOI":"10.1039\/D2LC00012A","article-title":"An antibiotic concentration gradient microfluidic device integrating surface-enhanced Raman spectroscopy for multiplex antimicrobial susceptibility testing","volume":"22","author":"Lin","year":"2022","journal-title":"Lab A Chip"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"119831","DOI":"10.1016\/j.saa.2021.119831","article-title":"Surface-enhanced Raman spectroscopy for the identification of tigecycline-resistant E. coli strains","volume":"258","author":"Bashir","year":"2021","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"2537","DOI":"10.1515\/nanoph-2021-0095","article-title":"The potential of SERS as an AST methodology in clinical settings","volume":"10","author":"Samek","year":"2021","journal-title":"Nanophotonics"},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Szaniawska, A., Mazur, K., Kwarta, D., Pyrak, E., and Kudelski, A. (2022). How Surface-Enhanced Raman Spectroscopy Could Contribute to Medical Diagnoses. Chemosensors, 10.","DOI":"10.3390\/chemosensors10050190"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"133796","DOI":"10.1016\/j.molstruc.2022.133796","article-title":"Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against Plasmodium falciparum","volume":"1269","author":"Izuchukwu","year":"2022","journal-title":"J. Mol. Struct."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"100091","DOI":"10.1016\/j.chphi.2022.100091","article-title":"Structural Benchmarking, Density Functional Theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4-methylaniline as castration-resistant prostate cancer chemotherapeutic agent","volume":"5","author":"Asogwa","year":"2022","journal-title":"Chem. Phys. Impact"},{"key":"ref_38","first-page":"1","article-title":"Modelling of aminothiophene-carbonitrile derivatives as potential drug candidates for hepatitis B and C","volume":"46","author":"Benjamin","year":"2022","journal-title":"Iran. J. Sci. Technol. Trans. A Sci."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1007\/s00214-002-0363-9","article-title":"The fundamental nature and role of the electrostatic potential in atoms and molecules","volume":"108","author":"Politzer","year":"2002","journal-title":"Theor. Chem. Acc."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","article-title":"\u00dcber die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms","volume":"1","author":"Koopmans","year":"1934","journal-title":"Physica"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"7512","DOI":"10.1021\/ja00364a005","article-title":"Absolute hardness: Companion parameter to absolute electronegativity","volume":"105","author":"Parr","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3801","DOI":"10.1063\/1.436185","article-title":"Electronegativity: The density functional viewpoint","volume":"68","author":"Parr","year":"1978","journal-title":"J. Chem. Phys."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"11578","DOI":"10.1073\/pnas.95.20.11578","article-title":"Reactivity of the HIV-1 nucleocapsid protein p7 zinc finger domains from the perspective of Density Functional Theory","volume":"95","author":"Maynard","year":"1998","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","article-title":"Electrophilicity Index","volume":"121","author":"Parr","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"131507","DOI":"10.1016\/j.molstruc.2021.131507","article-title":"Vibrational spectral analysis of Sorafenib and its molecular docking study compared to other TKIs","volume":"1248","author":"Gherman","year":"2022","journal-title":"J. Mol. Struct."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1179\/1973947812Y.0000000032","article-title":"Carbapenems","volume":"25","author":"Breilh","year":"2013","journal-title":"J. Chemother."},{"key":"ref_48","unstructured":"Jeffrey, G.A. (1997). An Introduction to Hydrogen Bonding, Oxford University Press."},{"key":"ref_49","unstructured":"Evans, J., Honnoodee, M., and Micah, W. (2021). Amoxacillin clavulanate, Stat Pearls Publishing."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"S10","DOI":"10.1177\/00369330820270S103","article-title":"Biochemistry and action of clavulanic acid","volume":"27","author":"Cole","year":"1982","journal-title":"Scott. Med. J."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"912","DOI":"10.1128\/AAC.17.6.912","article-title":"Antibacterial activities of a new stabilized thienamycin, N-formimidoyl thienamycin, in comparison with other antibiotics","volume":"17","author":"Kesado","year":"1980","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1782","DOI":"10.1039\/C7AN00106A","article-title":"Rapid single-cell detection and identification of pathogens by using surface-enhanced Raman spectroscopy","volume":"142","author":"Dina","year":"2017","journal-title":"Analyst"},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Dina, N.E., Tahir, M.A., Bajwa, S.Z., Amin, I., Valev, V.K., and Zhang, L. (2022). SERS-based antibiotic susceptibility testing: Towards point-of-care clinical diagnosis. Biosens. Bioelectron., accepted.","DOI":"10.1016\/j.bios.2022.114843"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1080\/00032719.2018.1445747","article-title":"Label-free detection of bacteria using surface-enhanced Raman scattering and principal component analysis","volume":"52","author":"Cozar","year":"2019","journal-title":"Anal. Lett."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"117223","DOI":"10.1016\/j.saa.2019.117223","article-title":"Yeast cell wall\u2014Silver nanoparticles interaction: A synergistic approach between surface-enhanced Raman scattering and computational spectroscopy tools","volume":"222","author":"Gherman","year":"2019","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"ref_56","first-page":"604","article-title":"Finding specific spectral features for surface-enhanced Raman response of E. faecalis assisted by multivariate analysis when using common silver sols","volume":"73","author":"Gherman","year":"2021","journal-title":"Rom. Rep. Phys."},{"key":"ref_57","unstructured":"Frisch, M.J., Trucks, H.B., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G. (2010). Gaussian 09, Revision B.01, Gaussian, Inc."},{"key":"ref_58","first-page":"5648","article-title":"Density-functional thermochemistry","volume":"98","author":"Becke","year":"1993","journal-title":"III. The role of exact exchange. J. Chem. Phys."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"11623","DOI":"10.1021\/j100096a001","article-title":"Ab initio calculation of vibrational absorption and circular dichroism spectra using Density Functional force fields","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"2193","DOI":"10.1063\/1.455064","article-title":"Complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements","volume":"89","author":"Petersson","year":"1988","journal-title":"J. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"6081","DOI":"10.1063\/1.460447","article-title":"A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms","volume":"94","author":"Petersson","year":"1991","journal-title":"J. Chem. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"2937","DOI":"10.1021\/jp045733a","article-title":"New scale factors for harmonic vibrational frequencies using the B3LYP Density Functional method with the Triple-\u03b6 Basis Set 6-311+G(d,p)","volume":"109","author":"Andersson","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref_65","doi-asserted-by":"crossref","unstructured":"Garau, G., and Dideberg, O. (2004). Crystal Structure of the Zinc Carbapenemase CphA in Complex with the Antibiotic Biapenem, Protein Data Bank (PDB). [2004-08-18 ed.].","DOI":"10.2210\/pdb1x8i\/pdb"},{"key":"ref_66","doi-asserted-by":"crossref","unstructured":"Kato, Y., and Shimizu-Ibuka, A. (2020). Crystal Structure of Metallo-Beta-Lactamase IMP-27 from Morganella morganii, Protein Data Base (PDB). [2019-10-15 ed.].","DOI":"10.2210\/pdb6l3s\/pdb"},{"key":"ref_67","doi-asserted-by":"crossref","unstructured":"Kim, Y.-C., Maltseva, N., Endres, M., Joachimiak, A., and Center for Structural Genomics of Infectious Diseases (CSGID) (2020). Crystal Structure of a Class a Beta-Lactamase from Bacillus cereus in the Complex with Beta-Lactamase Inhibitor Clavulanate, Protein Data Base (PDB). [2020-03-08 ed.].","DOI":"10.2210\/pdb6w33\/pdb"},{"key":"ref_68","doi-asserted-by":"crossref","unstructured":"D\u2019Andr\u00e9a, \u00c9.D., Moon, T.M., Peti, W., and Page, R. (2018). Crystal Structure of Pencillin Binding Protein 4 (PBP4) from Enterococcus faecalis in the Imipenem-Bound Form, Protein Data Base (PDB). [2018-09-25 ed.].","DOI":"10.2210\/pdb6mkh\/pdb"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/23\/20\/12685\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:00:36Z","timestamp":1760144436000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/23\/20\/12685"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,10,21]]},"references-count":69,"journal-issue":{"issue":"20","published-online":{"date-parts":[[2022,10]]}},"alternative-id":["ijms232012685"],"URL":"https:\/\/doi.org\/10.3390\/ijms232012685","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,10,21]]}}}