Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents
المؤلفون المشاركون
Damre, Mangesh V.
Gangwal, Rahul P.
Khandelwal, Kanchan
Dhoke, Gaurao V.
Sangamwar, Abhay T.
المصدر
Journal of Computational Medicine
العدد
المجلد 2013، العدد 2013 (31 ديسمبر/كانون الأول 2013)، ص ص. 1-9، 9ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2013-08-24
دولة النشر
مصر
عدد الصفحات
9
التخصصات الرئيسية
الملخص EN
Cytochrome bc1 (EC 1.10.2.2, bc1) is an essential component of the cellular respiratory chain, which catalyzes electron transfer from quinol to cytochrome c and concomitantly the translocation of protons across the membrane.
It has been identified as a promising target in malaria parasites.
The structure-based pharmacophore modelling and molecular dynamic simulation approach have been employed to identify novel inhibitors of cytochrome bc1.
The best structure-based pharmacophore hypothesis (Hypo1) consists of one hydrogen bond acceptor (HBA), one general hydrophobic (HY), and two hydrophobic aromatic features (HYAr).
Further, hydrogen interactions and hydrophobic interactions of known potent inhibitors with cytochrome bc1 were compared with Hypo1, which showed that the Hypo1 has good predictive ability.
The validated Hypo1 was used to screen the chemical databases.
The hits obtained were subsequently subjected to the molecular docking analysis to identify false-positive hits.
Moreover, the molecular docking results were further validated by molecular dynamics simulations.
Binding-free energy analysis using MM-GBSA method reveals that the van der Waals interactions and the electrostatic energy provide the basis for favorable absolute free energy of the complex.
The five virtual hits were identified as possible candidates for the designing of potent cytochrome bc1 inhibitors.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Gangwal, Rahul P.& Dhoke, Gaurao V.& Damre, Mangesh V.& Khandelwal, Kanchan& Sangamwar, Abhay T.. 2013. Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents. Journal of Computational Medicine،Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-487170
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Gangwal, Rahul P.…[et al.]. Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents. Journal of Computational Medicine No. 2013 (2013), pp.1-9.
https://search.emarefa.net/detail/BIM-487170
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Gangwal, Rahul P.& Dhoke, Gaurao V.& Damre, Mangesh V.& Khandelwal, Kanchan& Sangamwar, Abhay T.. Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents. Journal of Computational Medicine. 2013. Vol. 2013, no. 2013, pp.1-9.
https://search.emarefa.net/detail/BIM-487170
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-487170
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