A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core
المؤلفون المشاركون
Gómez-Jeria, Juan S.
Bruna-Larenas, Tamara
المصدر
International Journal of Medicinal Chemistry
العدد
المجلد 2012، العدد 2012 (31 ديسمبر/كانون الأول 2012)، ص ص. 1-16، 16ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2012-12-18
دولة النشر
مصر
عدد الصفحات
16
التخصصات الرئيسية
الملخص EN
We report the results of a search for model-based relationships between mu, delta, and kappa opioid receptor binding affinity and molecular structure for a group of molecules having in common a morphine structural core.
The wave functions and local reactivity indices were obtained at the ZINDO/1 and B3LYP/6-31G∗∗ levels of theory for comparison.
New developments in the expression for the drug-receptor interaction energy expression allowed several local atomic reactivity indices to be included, such as local electronic chemical potential, local hardness, and local electrophilicity.
These indices, together with a new proposal for the ordering of the independent variables, were incorporated in the statistical study.
We found and discussed several statistically significant relationships for mu, delta, and kappa opioid receptor binding affinity at both levels of theory.
Some of the new local reactivity indices incorporated in the theory appear in several equations for the first time in the history of model-based equations.
Interaction pharmacophores were generated for mu, delta, and kappa receptors.
We discuss possible differences regulating binding and selectivity in opioid receptor subtypes.
This study, contrarily to the statistically backed ones, is able to provide a microscopic insight of the mechanisms involved in the binding process.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. 2012. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry،Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-490168
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry No. 2012 (2012), pp.1-16.
https://search.emarefa.net/detail/BIM-490168
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Bruna-Larenas, Tamara& Gómez-Jeria, Juan S.. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core. International Journal of Medicinal Chemistry. 2012. Vol. 2012, no. 2012, pp.1-16.
https://search.emarefa.net/detail/BIM-490168
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-490168
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