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High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa
المؤلفون المشاركون
Xu, Dongfang
Xue, Guangpu
Peng, Bangya
Feng, Zanjie
Lu, Hongling
Gong, Lihu
المصدر
Computational and Mathematical Methods in Medicine
العدد
المجلد 2020، العدد 2020 (31 ديسمبر/كانون الأول 2020)، ص ص. 1-13، 13ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2020-05-22
دولة النشر
مصر
عدد الصفحات
13
التخصصات الرئيسية
الملخص EN
Human coagulation factor XIIa (FXIIa) is a trypsin-like serine protease that is involved in pathologic thrombosis.
As a potential target for designing safe anticoagulants, FXIIa has received a great deal of interest in recent years.
In the present study, we employed virtual high-throughput screening of 500,064 compounds within Enamine database to acquire the most potential inhibitors of FXIIa.
Subsequently, 18 compounds with significant binding energy (from -65.195 to -15.726 kcal/mol) were selected, and their ADMET properties were predicted to select representative inhibitors.
Three compounds (Z1225120358, Z432246974, and Z146790068) exhibited excellent binding affinity and druggability.
MD simulation for FXIIa-ligand complexes was carried out to reveal the stability and inhibition mechanism of these three compounds.
Through the inhibition of activated factor XIIa assay, we tested the activity of five compounds Z1225120358, Z432246974, Z45287215, Z30974175, and Z146790068, with pIC50 values of 9.3∗10−7, 3.0∗10−5, 7.8∗10−7, 8.7∗10−7, and 1.3∗10−6 M, respectively; the AMDET properties of Z45287215 and Z30974175 show not well but have better inhibition activity.
We also found that compounds Z1225120358, Z45287215, Z30974175, and Z146790068 could be more inhibition of FXIIa than Z432246974.
Collectively, compounds Z1225120358, Z45287215, Z30974175, and Z146790068 were anticipated to be promising drug candidates for inhibition of FXIIa.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Xu, Dongfang& Xue, Guangpu& Peng, Bangya& Feng, Zanjie& Lu, Hongling& Gong, Lihu. 2020. High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa. Computational and Mathematical Methods in Medicine،Vol. 2020, no. 2020, pp.1-13.
https://search.emarefa.net/detail/BIM-1139377
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Xu, Dongfang…[et al.]. High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa. Computational and Mathematical Methods in Medicine No. 2020 (2020), pp.1-13.
https://search.emarefa.net/detail/BIM-1139377
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Xu, Dongfang& Xue, Guangpu& Peng, Bangya& Feng, Zanjie& Lu, Hongling& Gong, Lihu. High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa. Computational and Mathematical Methods in Medicine. 2020. Vol. 2020, no. 2020, pp.1-13.
https://search.emarefa.net/detail/BIM-1139377
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-1139377
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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