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Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1.
J Recept Signal Transduct Res. 2012 Aug; 32(4):214-24.JR

Abstract

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 r², q²(loo) and r²(pred) values. To obtain a consensus for predictive ability from all the models, average regression coefficient r²(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+Show Affiliations

Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry, Nizam College, Osmania University, Basheerbagh, Hyderabad, India.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

22713102

Citation

Fatima, Sabiha, et al. "Molecular Docking and 3D-QSAR Studies On Inhibitors of DNA Damage Signaling Enzyme Human PARP-1." Journal of Receptor and Signal Transduction Research, vol. 32, no. 4, 2012, pp. 214-24.
Fatima S, Bathini R, Sivan SK, et al. Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1. J Recept Signal Transduct Res. 2012;32(4):214-24.
Fatima, S., Bathini, R., Sivan, S. K., & Manga, V. (2012). Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1. Journal of Receptor and Signal Transduction Research, 32(4), 214-24. https://doi.org/10.3109/10799893.2012.693087
Fatima S, et al. Molecular Docking and 3D-QSAR Studies On Inhibitors of DNA Damage Signaling Enzyme Human PARP-1. J Recept Signal Transduct Res. 2012;32(4):214-24. PubMed PMID: 22713102.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Molecular docking and 3D-QSAR studies on inhibitors of DNA damage signaling enzyme human PARP-1. AU - Fatima,Sabiha, AU - Bathini,Raju, AU - Sivan,Sree Kanth, AU - Manga,Vijjulatha, Y1 - 2012/06/20/ PY - 2012/6/21/entrez PY - 2012/6/21/pubmed PY - 2013/3/21/medline SP - 214 EP - 24 JF - Journal of receptor and signal transduction research JO - J Recept Signal Transduct Res VL - 32 IS - 4 N2 - 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 r², q²(loo) and r²(pred) values. To obtain a consensus for predictive ability from all the models, average regression coefficient r²(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. SN - 1532-4281 UR - https://www.unboundmedicine.com/medline/citation/22713102/Molecular_docking_and_3D_QSAR_studies_on_inhibitors_of_DNA_damage_signaling_enzyme_human_PARP_1_ DB - PRIME DP - Unbound Medicine ER -