{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T23:33:55Z","timestamp":1792193635719,"version":"4.4.0"},"reference-count":36,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,3,9]],"date-time":"2023-03-09T00:00:00Z","timestamp":1678320000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deputyship for Research and Innovation, Ministry of Education in Saudi Arabia","award":["RI-44-0256"],"award-info":[{"award-number":["RI-44-0256"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>To prevent the rapidly increasing prevalence of bacterial resistance, it is crucial to discover new antibacterial agents. The emergence of Klebsiella pneumoniae carbapenemase (KPC)-producing Enterobacteriaceae has been associated with a higher mortality rate in gulf union countries and worldwide. Compared to physical and chemical approaches, green zinc oxide nanoparticle (ZnO-NP) synthesis is thought to be significantly safer and more ecofriendly. The present study used molecular dynamics (MD) to examine how ZnO-NPs interact with porin protein (GLO21), a target of \u03b2-lactam antibiotics, and then tested this interaction in vitro by determining the zone of inhibition (IZ), minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC), as well as the alteration of KPC\u2019s cell surface. The nanoparticles produced were characterized by UV-Vis spectroscopy, zetasizer, Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). In silico investigation was conducted using a variety of computational techniques, including Autodock Vina for protein and ligand docking and Desmond for MD simulation. The candidate ligands that interact with the GLO21 protein were biosynthesized ZnO-NPs, meropenem, imipenem, and cefepime. Analysis of MD revealed that the ZnO-NPs had the highest log P value (\u22129.1 kcal\/mol), which indicates higher permeability through the bacterial surface, followed by cefepime (\u22127.9 kcal\/mol), meropenem (\u22127.5 kcal\/mol), and imipenem (\u22126.4 kcal\/mol). All tested compounds and ZnO-NPs possess similar binding sites of porin proteins. An MD simulation study showed a stable system for ZnO-NPs and cefepime, as confirmed by RMSD and RMSF values during 100 ns trajectories. The test compounds were further inspected for their intersection with porin in terms of hydrophobic, hydrogen, and ionic levels. In addition, the stability of these bonds were measured by observing the protein\u2013ligand contact within 100 ns trajectories. ZnO-NPs showed promising results for fighting KPC, represented in MIC (0.2 mg\/mL), MBC (0.5 mg\/mL), and ZI (24 mm diameter). To draw the conclusion that ZnO-NP is a potent antibacterial agent and in order to identify potent antibacterial drugs that do not harm human cells, further in vivo studies are required.<\/jats:p>","DOI":"10.3390\/molecules28062510","type":"journal-article","created":{"date-parts":[[2023,3,10]],"date-time":"2023-03-10T02:05:54Z","timestamp":1678413954000},"page":"2510","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Molecular Dynamic Analysis of Carbapenem-Resistant Klebsiella pneumonia\u2019s Porin Proteins with Beta Lactam Antibiotics and Zinc Oxide Nanoparticles"],"prefix":"10.3390","volume":"28","author":[{"given":"Rasha","family":"Elsayim","sequence":"first","affiliation":[{"name":"Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7712-0313","authenticated-orcid":false,"given":"Abeer S.","family":"Aloufi","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yosra","family":"Modafer","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, Jazan University, Jazan 45142, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3981-201X","authenticated-orcid":false,"given":"Wafa Ali","family":"Eltayb","sequence":"additional","affiliation":[{"name":"Biotechnology Department, Faculty of Science and Technology, Shendi University, Shendi 11111, Nher Anile, Sudan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alaa Alnoor","family":"Alameen","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samah Awad","family":"Abdurahim","sequence":"additional","affiliation":[{"name":"Department of Microbiology, College of Medicine, Al-Rayan Colleges, AL Madinah Al Monawara 41411, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1556\/030.63.2016.1.5","article-title":"Comparison of molecular and phenotypic methods for the detection and characterization of carbapenem resistant enterobacteriaceae","volume":"63","author":"Unit","year":"2016","journal-title":"Acta Microbiol. 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