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Evaluation of Novel N -(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment

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dc.FundingDetailsMinistry of Higher Education, Malaysia
dc.FundingDetails+e authors would like to thank the School of Chemical Sciences and Food Technology (PPSKTM), Universiti Kebangsaan Malaysia, Centre of Research and Instrumentation (CRIM), Ministry of Higher Education Malaysia for the Ph.D SLAB Scholarship, and also to those who were involved in the success of this research. +is study was conducted under research grants GUP-2017-086 and DIP-2015-015.
dc.contributor.affiliationsFaculty of Science and Technology
dc.contributor.affiliationsUniversiti Kebangsaan Malaysia (UKM)
dc.contributor.affiliationsUniversiti Sains Islam Malaysia (USIM)
dc.contributor.authorMisral H.en_US
dc.contributor.authorSapari S.en_US
dc.contributor.authorRahman T.en_US
dc.contributor.authorIbrahim N.en_US
dc.contributor.authorYamin B.M.en_US
dc.contributor.authorHasbullah S.A.en_US
dc.date.accessioned2024-05-28T08:28:22Z
dc.date.available2024-05-28T08:28:22Z
dc.date.issued2018
dc.description.abstractIsomers of monothioureas, 2a-2d, derived from the reaction of disubstituted benzoyl isothiocyanate and dibenzylamine were synthesised and characterised by using elementary analysis CHNS and IR, 1H NMR, and 13C NMR spectroscopies. The compounds were screened for their in vitro antibacterial activity by using selected Gram-positive bacteria, and moderate inhibition activity was displayed for compound 2b with the value of inhibition zone 11 ± 0.8 mm at a concentration of 50 mg/ml. The outcomes of Lipinski's rule of five assessment appeared to be in agreement with all compounds as they adhered to most of the rules, in which they can be preliminarily classified as active drug-like. The frontier molecular orbitals (HOMO and LUMO) for halogen-substituted 3,4-dichloro (2a) and 3,4-difluoro (2b) were also determined by applying the computational method of density functional theory (DFT) to determine their relationship as a molecular descriptor in antibacterial activities. The value of LUMO energy for compound 2b (1.8229 eV) is lower than that of compound 2a (1.8492 eV) which indicates higher antibacterial activities.en_US
dc.description.natureFinalen_US
dc.identifier.ArtNo9176280
dc.identifier.CODENJCOHD
dc.identifier.doi10.1155/2018/9176280
dc.identifier.issn20909063
dc.identifier.scopus2-s2.0-85058231095
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85058231095&doi=10.1155%2f2018%2f9176280&partnerID=40&md5=8099e393061b132c8bd887f475e42970
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/8851
dc.identifier.volume2018
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherHindawi Limiteden_US
dc.relation.ispartofOpen Accessen_US
dc.relation.ispartofJournal of Chemistry
dc.sourceScopus
dc.titleEvaluation of Novel N -(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessmenten_US
dc.title.alternativeJ. Chem.en_US
dc.typeArticleen_US
dspace.entity.typePublication

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