title: Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights.
abstract: The electronic configuration, morphology, optical features, and antibacterial activity of metastable α-AgVO3crystals have been discussed by a conciliation and association of the results acquired by experimental procedures and first-principles calculations. The α-AgVO3powders were synthesized using a coprecipitation method at 10, 20, and 30 °C. By using a Wulff construction for all relevant low-index surfaces [(100), (010), (001), (110), (011), (101), and (111)], the fine-tuning of the desired morphologies can be achieved by controlling the values of the surface energies, thereby lending a microscopic understanding to the experimental results. The as-synthesized α-AgVO3crystals display a high antibacterial activity against methicillin-resistant Staphylococcus aureus. The results obtained from the experimental and theoretical techniques allow us to propose a mechanism for understanding the relationship between the morphological changes and antimicrobial performance of α-AgVO3.
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Regiane Cristina
authors.identifier: http://orcid.org/0000-0002-7332-8731
authors.initials: RC
authors.lastname: de Oliveira
authors.affiliation: FOAr-UNESP, Universidade Estadual Paulista , P.O. Box 1680, 14801903 Araraquara, SP Brazil.
authors.forename: Camila Cristina
authors.initials: CC
authors.lastname: de Foggi
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Mayara Mondego
authors.initials: MM
authors.lastname: Teixeira
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Maya Dayana Penha
authors.initials: MD
authors.lastname: da Silva
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Marcelo
authors.identifier: http://orcid.org/0000-0003-0355-5565
authors.initials: M
authors.lastname: Assis
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Eric Mark
authors.initials: EM
authors.lastname: Francisco
authors.affiliation: FOAr-UNESP, Universidade Estadual Paulista , P.O. Box 1680, 14801903 Araraquara, SP Brazil.
authors.forename: Bruna Natalia Alves da Silva
authors.initials: BN
authors.lastname: Pimentel
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Paula Fabiana Dos Santos
authors.initials: PF
authors.lastname: Pereira
authors.affiliation: FOAr-UNESP, Universidade Estadual Paulista , P.O. Box 1680, 14801903 Araraquara, SP Brazil.
authors.forename: Carlos Eduardo
authors.initials: CE
authors.lastname: Vergani
authors.affiliation: FOAr-UNESP, Universidade Estadual Paulista , P.O. Box 1680, 14801903 Araraquara, SP Brazil.
authors.forename: Ana Lúcia
authors.initials: AL
authors.lastname: Machado
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I , 12071, Castelló de la Plana, Spain.
authors.forename: Juan
authors.initials: J
authors.lastname: Andres
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I , 12071, Castelló de la Plana, Spain.|Department of Physical Chemistry, University of Valencia , 46100, Burjassot, Spain.
authors.forename: Lourdes
authors.initials: L
authors.lastname: Gracia
authors.affiliation: CDMF-UFSCar, Universidade Federal de São Carlos , P.O. Box 676, 13565-905 São Carlos, SP Brazil.
authors.forename: Elson
authors.initials: E
authors.lastname: Longo
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D000890:Anti-Infective Agents; D055624:Methicillin-Resistant Staphylococcus aureus; D010087:Oxides; D018030:Silver Compounds; D017968:Vanadium Compounds
chemical_list: D000900:Anti-Bacterial Agents; D000890:Anti-Infective Agents; D010087:Oxides; D018030:Silver Compounds; D017968:Vanadium Compounds; C543633:vanadium trioxide
keywords: Wulff construction; antibacterial activity; first-principles calculations; morphologies; photoluminescence; α-AgVO3