Theoretical investigation on reaction pathway, biological activity, toxicity and NLO properties of diclofenac drug and its ionic carriers
العناوين الأخرى
دراسة نظرية عن مسار التفاعل و النشاط البيولوجي و السمية و خصائص NLO لعقار الديكلوفيناك و ناقلاته الأيونية
المؤلفون المشاركون
Kazim, Mustafa Muhammad
Kubbah, Rihab Majid
المصدر
العدد
المجلد 61، العدد 5 (31 مايو/أيار 2020)، ص ص. 936-951، 16ص.
الناشر
تاريخ النشر
2020-05-31
دولة النشر
العراق
عدد الصفحات
16
التخصصات الرئيسية
الموضوعات
الملخص EN
The present study included the use of the approximate semi-experimental method, the time-independent density function theory (unrestricted), the time-dependent density function theory, and Hartree-Fock method to calculate the reaction pathway of the anti-inflammatory drug diclofenac with its common ionic carriers (sodium and potassium).
The basis sets used were STO-3G, 3-21G, 6-31G, and 6-311G.
The drug was studied with two new proposed carrier ions (lithium and calcium) which were compared with common carriers.
The calculations included the optimized geometrical structure and some physical properties such as standard heat of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS and 1H NMR.
The biological and toxicological activities and the nonlinear optical (NLO) properties were also studied theoretically for the drug and for its proposed and common carriers.
All calculations were performed using Gaussian-09 program.
The results of the proposed carriers were compared with the common carriers in terms of activation energies, transition states, and products.
This study is considered as a step to develop diclofenac prodrugs and find new carriers for diclofenac.
The proposed lithium showed a good result and a potential for use as a drug carrier.
The results also showed the convergence of the values of the common carriers (Na, K) and those of the proposed carrier (Ca), with their preference over it.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Kazim, Mustafa Muhammad& Kubbah, Rihab Majid. 2020. Theoretical investigation on reaction pathway, biological activity, toxicity and NLO properties of diclofenac drug and its ionic carriers. Iraqi Journal of Science،Vol. 61, no. 5, pp.936-951.
https://search.emarefa.net/detail/BIM-970202
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Kazim, Mustafa Muhammad& Kubbah, Rihab Majid. Theoretical investigation on reaction pathway, biological activity, toxicity and NLO properties of diclofenac drug and its ionic carriers. Iraqi Journal of Science Vol. 61, no. 5 (2020), pp.936-951.
https://search.emarefa.net/detail/BIM-970202
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Kazim, Mustafa Muhammad& Kubbah, Rihab Majid. Theoretical investigation on reaction pathway, biological activity, toxicity and NLO properties of diclofenac drug and its ionic carriers. Iraqi Journal of Science. 2020. Vol. 61, no. 5, pp.936-951.
https://search.emarefa.net/detail/BIM-970202
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 949-951
رقم السجل
BIM-970202
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