Evaluation of Novel N-(Dibenzylcarbamothioyl)benzamide Derivatives as Antibacterial Agents by Using DFT and Drug-Likeness Assessment
المؤلفون المشاركون
Ibrahim, Nazlina
Misral, Huda
Sapari, Suhaila
Rahman, Tajudin
Yamin, Bohari M.
Hasbullah, Siti Aishah
المصدر
العدد
المجلد 2018، العدد 2018 (31 ديسمبر/كانون الأول 2018)، ص ص. 1-5، 5ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2018-11-22
دولة النشر
مصر
عدد الصفحات
5
التخصصات الرئيسية
الملخص 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.
نمط استشهاد جمعية علماء النفس الأمريكية (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
نمط استشهاد الجمعية الأمريكية للغات الحديثة (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
نمط استشهاد الجمعية الطبية الأمريكية (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
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1182709
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر