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Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1.
MedLine Citation:
PMID:  22713102     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Poly (ADP-ribose) polymerase-1 (PARP-1) operates in a DNA damage signaling network. Molecular docking and three dimensional-quantitative structure activity relationship (3D-QSAR) studies were performed on human PARP-1 inhibitors. Docked conformation obtained for each molecule was used as such for 3D-QSAR analysis. Molecules were divided into a training set and a test set randomly in four different ways, partial least square analysis was performed to obtain QSAR models using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Derived models showed good statistical reliability that is evident from their r(2), q(2)(loo) and r(2)(pred) values. To obtain a consensus for predictive ability from all the models, average regression coefficient r(2)(avg) was calculated. CoMFA and CoMSIA models showed a value of 0.930 and 0.936, respectively. Information obtained from the best 3D-QSAR model was applied for optimization of lead molecule and design of novel potential inhibitors.
Authors:
Sabiha Fatima; Raju Bathini; Sree Kanth Sivan; Vijjulatha Manga
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-6-20
Journal Detail:
Title:  Journal of receptor and signal transduction research     Volume:  -     ISSN:  1532-4281     ISO Abbreviation:  -     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-6-20     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9509432     Medline TA:  J Recept Signal Transduct Res     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry,Nizam College, Osmania University , Basheerbagh, Hyderabad , India.
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