NDLI: Docking and molecular dynamics simulation study of inhibitor 2-Fluoroaristeromycin with anti-malarial drug target PfSAHH

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Network Modeling Analysis in Health Informatics and Bioinformatics : Volume 4

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Network Modeling Analysis in Health Informatics and Bioinformatics : Volume 1

Docking and molecular dynamics simulation study of inhibitor 2-Fluoroaristeromycin with anti-malarial drug target PfSAHH

Content Provider	Springer Nature Link
Author	Singh, Dev Bukhsh Dwivedi, Seema
Copyright Year	2016
Abstract	S-adenosyl-l-homocysteine hydrolase of Plasmodium falciparum (PfSAHH) has been reported as a potential drug target against malaria. A series of aristeromycin derivatives and analogs were designed and tested for inhibition of PfSAHH. 2-Fluoroaristeromycin has been reported as a potential inhibitor of PfSAHH. Here, we have performed the molecular dynamics simulation study of 2-Fluoroaristeromycin with PfSAHH with 15-ns simulation time to evaluate the dynamic perturbation of inhibitor in the binding site of PfSAHH in docked complex. This indicates that the complex structure of PfSAHH-2-Fluoroaristeromycin is stable after 10 ns of simulation. MD results indicate that Leu53, His54, Thr56, Glu58, Cys59, Asp134, Glu200, Lys230, Leu389, Leu392, Gly397, Hip398, Met403, and Phe407 are the key residues in the binding pocket of PfSAHH that interacts with the inhibitor 2-Fluoroaristeromycin. Earlier studies have reported Cys59 of PfSAHH as a selective residue to design potential and specific inhibitor of PfSAHH. Simulation study also indicates the role of Cys59 in binding interaction with inhibitor. The MD simulation of PfSAHH-2-Fluoroaristeromycin complex reveals the stable nature of docking interaction. The result provides a set of guidelines for the rational design of potential inhibitors of PfSAHH.
Starting Page	1
Ending Page	9
Page Count	9
File Format	PDF
ISSN	21926662
Journal	Network Modeling Analysis in Health Informatics and Bioinformatics
Volume Number	5
Issue Number	1
e-ISSN	21926670
Language	English
Publisher	Springer Vienna
Publisher Date	2016-05-17
Publisher Place	Vienna
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computational Biology/Bioinformatics PfSAHH Malaria Docking Health Informatics Binding site Molecular dynamics simulation Bioinformatics 2-Fluoroaristeromycin Applications of Graph Theory and Complex Networks
Content Type	Text
Resource Type	Article
Subject	Urology

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