MOLECULAR DOCKING AND TOXICITY STUDIES OF SERIES OF COMPOUNDS FROM DIARYL UREA HITS & SPIRO PIPERIDINE INDOLINYL SERIES AS POTENTIAL P2Y1 RECEPTOR ANTAGONISTS

被引:0
作者
Mulukuri, N. V. L. Sirisha [1 ]
Dinesh, B. M. [2 ]
Jha, Deepak Kumar [3 ]
Prabhakar, T. [3 ]
机构
[1] Nitte Coll Pharmaceut Sci, Dept Pharmaceut Chem, PB 6429,NMIT Campus Yelahanka, Bangalore 560064, Karnataka, India
[2] Nitte Coll Pharmaceut Sci, Dept Pharmaceut, Bangalore 560064, Karnataka, India
[3] Karnataka Coll Pharm, Dept Pharmaceut Sci, Bangalore 560064, Karnataka, India
关键词
P2Y1; receptors; Platelet aggregation; Ligand binding affinities; Scaffold structures; HETERO-OLIGOMERIZATION;
D O I
10.13040/IJPSR.0975-8232.11(4).1934-40
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
Scientific investigations revealed that the study of P2Y1 receptors is very much essential in the current scenario because of their potential role in related to various disorders/diseases like thrombosis, cardiovascular problems. P2Y1 receptors belong to G protein-coupled receptors, an important target for ADP induced platelet aggregation. Blockade of P2Y1 receptors leads to the treatment of thrombosis with a potentially improved safe margin. Hence, it is essential to select targeted molecules as P2Y1 receptor antagonists. The present work is to explore P2Y1 receptor antagonists from different series of synthetic compounds by using docking, virtual screening, and toxicity studies. Docking studies were performed and scored to evaluate ligand binding affinities. The present work could be used as a tool to show how different scaffold structures are utilized for the development of suitable P2Y1 receptor antagonists for platelet aggregation activity.
引用
收藏
页码:1934 / 1940
页数:7
相关论文
共 14 条
[1]  
Baurand A, 2006, CARD DRU REV, V21, P67
[2]   CHARMM: The Biomolecular Simulation Program [J].
Brooks, B. R. ;
Brooks, C. L., III ;
Mackerell, A. D., Jr. ;
Nilsson, L. ;
Petrella, R. J. ;
Roux, B. ;
Won, Y. ;
Archontis, G. ;
Bartels, C. ;
Boresch, S. ;
Caflisch, A. ;
Caves, L. ;
Cui, Q. ;
Dinner, A. R. ;
Feig, M. ;
Fischer, S. ;
Gao, J. ;
Hodoscek, M. ;
Im, W. ;
Kuczera, K. ;
Lazaridis, T. ;
Ma, J. ;
Ovchinnikov, V. ;
Paci, E. ;
Pastor, R. W. ;
Post, C. B. ;
Pu, J. Z. ;
Schaefer, M. ;
Tidor, B. ;
Venable, R. M. ;
Woodcock, H. L. ;
Wu, X. ;
Yang, W. ;
York, D. M. ;
Karplus, M. .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (10) :1545-1614
[3]   Nucleotide P2Y1 receptor regulates EGF receptor mitogenic signaling and expression in epithelial cells [J].
Buvinic, Sonja ;
Bravo-Zehnder, Marcela ;
Boyer, Jose Luis ;
Huidobro-Toro, Juan Pablo ;
Gonzalez, Alfonso .
JOURNAL OF CELL SCIENCE, 2007, 120 (24) :4289-4301
[4]   Hetero-oligomerization of the P2Y11 receptor with the P2Y1 receptor controls the internalization and ligand selectivity of the P2Y11 receptor [J].
Ecke, Denise ;
Hanck, Theodor ;
Tulapurkar, Mohan E. ;
Schaefer, Rainer ;
Kassack, Matthias ;
Stricker, Rolf ;
Reiser, Georg .
BIOCHEMICAL JOURNAL, 2008, 409 :107-116
[5]  
Kumaran Sekar, 2011, Med Mycol J, V52, P153, DOI 10.3314/jjmm.52.153
[6]  
Lipinski, 2012, FRONT PHARMACOL, V7
[7]   Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings [J].
Lipinski, Christopher A. ;
Lombardo, Franco ;
Dominy, Beryl W. ;
Feeney, Paul J. .
ADVANCED DRUG DELIVERY REVIEWS, 2012, 64 :4-17
[8]   P2Y1 receptor antagonists as novel antithrombotic agents [J].
Pfefferkorn, Jeffrey A. ;
Choi, Chulho ;
Winters, Thomas ;
Kennedy, Robert ;
Chi, Liguo ;
Perrin, Lisa A. ;
Lu, Gina ;
Ping, Yun-Wen ;
McClanahan, Tom ;
Schroeder, Richard ;
Leininger, Michael T. ;
Geyer, Andrew ;
Schefzick, Sabine ;
Atherton, James .
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2008, 18 (11) :3338-3343
[9]   Synthesis and characterization of some novel diaryl urea derivatives bearing quinoxalindione moiety [J].
Sadeghian-Rizi, Sedighe ;
Khodarahmi, Ghadamali ;
Sakhteman, Amirhossein ;
Jahanian-Najafabadi, Ali ;
Rostami, Mahboubeh ;
Mirzaei, Mahmoud ;
Hassanzadeh, Farshid .
RESEARCH IN PHARMACEUTICAL SCIENCES, 2018, 13 (01) :82-92
[10]   Prediction of multiple binding modes of the CDK2 inhibitors, anilinopyrazoles, using the automated docking programs GOLD, FlexX, and LigandFit: An evaluation of performance [J].
Sato, Hideyuki ;
Shewchuk, Lisa M. ;
Tang, Jun .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2006, 46 (06) :2552-2562