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Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation
المؤلفون المشاركون
Wang, Yi-Tao
Wang, Runmiao
Zhou, Hui
Siu, Shirley W. I.
Gan, Yong
Ouyang, Defang
المصدر
العدد
المجلد 2015، العدد 2015 (31 ديسمبر/كانون الأول 2015)، ص ص. 1-8، 8ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2015-08-16
دولة النشر
مصر
عدد الصفحات
8
التخصصات الرئيسية
الملخص EN
Cyclodextrins are widely used for the solubilisation of poorly soluble drugs in the formulations.
However, current cyclodextrin formulation development strongly depends on trial-and-error in the laboratory, which is time-consuming and high cost.
The aim of this research was to compare three modeling approaches (Docking, molecular dynamics (MD), and quantum mechanics (QM)) for cyclodextrin/drug complexation.
Ibuprofen was used as a model drug.
Binding free energy from three simulation methods was calculated as an important parameter to compare with the experimental results.
Docking results from AutoDock Vina program showed that the scoring of complexation capability between ibuprofen and cyclodextrins is alpha (α), gamma (γ), beta (β), and HP-beta-cyclodextrins, which indicated similar ranking with the results from phase, solubility diagram experiments.
MD simulation indicated that ibuprofen could form the stable complexes with β-, γ-, and HP-β-cyclodextrins, but not for alpha cyclodextrin.
Binding free energies from the MD simulation for β-, γ-, and HP-β-cyclodextrins were −3.67, −0.67, and −3.87 kcal/mol, individually.
The enthalpies of QM simulation for β-, γ-, and HP-β-cyclodextrins were −17.22, −14.75, and −20.28 kcal/mol, respectively.
Results from all three modeling approaches showed similar ranking between ibuprofen and four cyclodextrin molecules as the experimental data.
However, MD simulation with entropy calculation had the closest value to experimental data for β and HP-beta-cyclodextrins.
Thus, MD simulation with MM-PBSA method may be fit to in silico screen for cyclodextrin formulations.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Wang, Runmiao& Zhou, Hui& Siu, Shirley W. I.& Gan, Yong& Wang, Yi-Tao& Ouyang, Defang. 2015. Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation. Journal of Nanomaterials،Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1068806
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Wang, Runmiao…[et al.]. Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation. Journal of Nanomaterials No. 2015 (2015), pp.1-8.
https://search.emarefa.net/detail/BIM-1068806
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Wang, Runmiao& Zhou, Hui& Siu, Shirley W. I.& Gan, Yong& Wang, Yi-Tao& Ouyang, Defang. Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation. Journal of Nanomaterials. 2015. Vol. 2015, no. 2015, pp.1-8.
https://search.emarefa.net/detail/BIM-1068806
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1068806
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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