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Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach
المؤلفون المشاركون
Wang, Jian
Cheng, Mao-Sheng
Zhang, Xiangyu
Jiang, Hailun
Li, Wei
المصدر
Computational and Mathematical Methods in Medicine
العدد
المجلد 2017، العدد 2017 (31 ديسمبر/كانون الأول 2017)، ص ص. 1-13، 13ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2017-12-26
دولة النشر
مصر
عدد الصفحات
13
التخصصات الرئيسية
الملخص EN
Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes.
In our work, the way of combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction with competitive inhibitors.
Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of sixteen compounds.
It was found that the pharmacophore model consisted of five chemical features: one aromatic ring (R) region, two hydrophobic (H) groups, and two hydrogen bond acceptors (A).
To further elucidate the binding modes of these inhibitors with PTP1B active sites, four docking programs (AutoDock 4.0, AutoDock Vina 1.0, standard precision (SP) Glide 9.7, and extra precision (XP) Glide 9.7) were used.
The characteristics of the active sites were then described by the conformations of the docking results.
In conclusion, a combination of various pharmacophore features and the integration information of structure activity relationship (SAR) can be used to design novel potent PTP1B inhibitors.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Zhang, Xiangyu& Jiang, Hailun& Li, Wei& Wang, Jian& Cheng, Mao-Sheng. 2017. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine،Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Zhang, Xiangyu…[et al.]. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine No. 2017 (2017), pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Zhang, Xiangyu& Jiang, Hailun& Li, Wei& Wang, Jian& Cheng, Mao-Sheng. Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. Computational and Mathematical Methods in Medicine. 2017. Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1142108
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1142108
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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