NDLI: Molecular docking and molecular dynamics study on SmHDAC1 to identify potential lead compounds against Schistosomiasis

Content Provider	Springer Nature Link
Author	Singh, Raghvendra Pandey, Paras Nath
Copyright Year	2015
Abstract	Schistosomiasis, a disease caused by helminth parasites of genus Schistosoma. Its treatment intensively depends on single drug, praziquantel which increases the risk of development of drug-resistant parasite. Inhibitors of human HDAC are profoundly reported as novel anti-cancer drugs and used as new anit-parasitic agents. Schistosoma monsoni class I HDACs are expressed in all stages of life cycle and indicating that this enzyme is most likely a major target for the designing specific inhibitors. In order to find novel target for the treatment of Schistosomiasis, three dimensional structure of SmHDAC1 was generated, using homology modelling. Features of the generated structure, was then deduced with respect to conformation of peptide backbone, local compatibility of the generated structure in terms of energy and molecular dynamics study. Considering these features of the generated structure, we selected all the class 1 inhibitors reported so far, which showed interactions with HDACs. Virtual screening was done using reported inhibitors (70) and using SmHDAC1 and HsHDAC1 as the targets. On the basis of binding affinity and IC50 value, 24th ligand was selected for the molecular docking purpose. In this study, out of all the reported inhibitors, 24th inhibitor (N,8-dihydroxy-8-(naphthalen-2-yl) octanamide zinc id- ZINC13474421) showed better binding with SmHDAC1 (−8.1 kcal/mol) as compared to HsHDAC1 (−6.4 kcal/mol) in terms of binding energy and supported by IC50 value. This paper throws light on the reliable model for further structure based drug designing, concerning SmHDAC1 of S. mansoni. Molecular docking studies highlighted advantages of comparative in silico interaction studies of SmHDAC1 and HsHDAC1. N,8-dihydroxy-8-(naphthalen-2-yl) octanamide can further use for the clinical trial.
Starting Page	689
Ending Page	698
Page Count	10
File Format	PDF
ISSN	03014851
Journal	Molecular Biology Reports
Volume Number	42
Issue Number	3
e-ISSN	15734978
Language	English
Publisher	Springer Netherlands
Publisher Date	2015-02-07
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Schistosomiasis Homology modeling SmHDAC1 Virtual screening Molecular docking Animal Biochemistry Animal Anatomy / Morphology / Histology
Content Type	Text
Resource Type	Article
Subject	Genetics Medicine Molecular Biology

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