Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment
Joint Authors
Ibrahim, Nazlina
Misral, Huda
Sapari, Suhaila
Rahman, Tajudin
Yamin, Bohari M.
Hasbullah, Siti Aishah
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-11-22
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
Isomers 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.
American Psychological Association (APA)
Misral, Huda& Sapari, Suhaila& Rahman, Tajudin& Ibrahim, Nazlina& Yamin, Bohari M.& Hasbullah, Siti Aishah. 2018. Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment. Journal of Chemistry،Vol. 2018, no. 2018, pp.1-5.
https://search.emarefa.net/detail/BIM-1182709
Modern Language Association (MLA)
Misral, Huda…[et al.]. Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment. Journal of Chemistry No. 2018 (2018), pp.1-5.
https://search.emarefa.net/detail/BIM-1182709
American Medical Association (AMA)
Misral, Huda& Sapari, Suhaila& Rahman, Tajudin& Ibrahim, Nazlina& Yamin, Bohari M.& Hasbullah, Siti Aishah. Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment. Journal of Chemistry. 2018. Vol. 2018, no. 2018, pp.1-5.
https://search.emarefa.net/detail/BIM-1182709
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1182709