![](/images/graphics-bg.png)
Structure-Based Virtual Screening and Molecular Dynamic Simulation Studies to Identify Novel Cytochrome bc1 Inhibitors as Antimalarial Agents
Joint Authors
Damre, Mangesh V.
Gangwal, Rahul P.
Khandelwal, Kanchan
Dhoke, Gaurao V.
Sangamwar, Abhay T.
Source
Journal of Computational Medicine
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-08-24
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract 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.
American Psychological Association (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
Modern Language Association (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
American Medical Association (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
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-487170