Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Phytogenic synthesis and antimicrobial activity of ZnO nano bow ties (ZnO NBTs): An experimental and computational study Subject The topic of the resource Antimicrobial activity; Biogenic synthesis; ZnO Nano Bow Ties Description An account of the resource Phytogenic synthesis is a sustainable and eco-friendly approach for producing nanoscale particles, using biological entities such as plants and their byproducts. In this study, Allium sativum extract was selected as a capping and reducing agent due to the presence of phytochemicals such as allicin, diallyl disulfide (DADS), vinyl dithiins, ajoene (E- and Z-ajoene), diallyl trisulfide (DATS), and thiol (sulfhydryl) groups. The resulting ZnO Nano Bow Ties (ZnO NBTs) were characterized using FE-SEM, XRD, EDX, DLS, zeta potential, FTIR, and UV-Vis spectroscopy to evaluate the size, morphology, and crystallinity. The obtained XRD, SEM, and DLS results suggested an average longitudinal length of ?372 nm with a maximum lateral width of ?64 nm and a Bow Tie shape. Gas Chromatography-Mass Spectroscopy (GC-MS) analysis was employed to elucidate the prominent phytochemical constituents of the Allium sativum extract. Preliminary antibacterial assays reveal significant inhibition zones and growth inhibition effects against gram-negative bacteria of both Klebsiella pneumoniae and Escherichia coli, suggesting the promising antimicrobial potential of these ZnO NBTs. Monte Carlo simulations revealed that the cone-shaped ZnO NBTs bind strongly to the active sites of the target proteins with binding affinities of ?36.20 and ?32.14 kcal/mol for Klebsiella pneumoniae and Escherichia coli respectively, which correlates with their activities. The ZnO NBTs complexes formed stronger hydrophobic interactions and hydrogen bonds with amino acid residues of Escherichia coli than with Klebsiella pneumoniae. This integrated experimental and computational study underscores the potential of the use of ZnO NBTs as a sustainable and effective strategy to combat bacterial pathogens. The findings of this study indicate that efficient morphology (shape) is a major contributor to the protein binding affinities of ZnO NBTs, with promising implications for the design of antibacterial drugs in nanomedicine. 2024 The Authors Creator An entity primarily responsible for making the resource Manuel M.; Gomathy M.; Pappuswamy M.; Bisetty K.; Kanchi S. Source A related resource from which the described resource is derived Microbe (Netherlands), Vol-5 Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.microb.2024.100206" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.microb.2024.100206</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85210536632&amp;doi=10.1016%2Fj.microb.2024.100206&amp;partnerID=40&amp;md5=9e7b25c9c70b1d20e98020bdebc6db9d" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85210536632&amp;doi=10.1016%2fj.microb.2024.100206&amp;partnerID=40&amp;md5=9e7b25c9c70b1d20e98020bdebc6db9d</a> Rights Information about rights held in and over the resource All Open Access; Gold Open Access Relation A related resource ISSN: 29501946 Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Manuel M., Department of Chemistry, CHRIST University, Bengaluru, 560029, India; Gomathy M., Department of Life Science, CHRIST University, Bengaluru, 560029, India; Pappuswamy M., Department of Life Science, CHRIST University, Bengaluru, 560029, India; Bisetty K., Department of Chemistry, Faculty of Applied Sciences, Durban University of Technology, Durban, 4000, South Africa; Kanchi S., Department of Chemistry, CHRIST University, Bengaluru, 560029, India