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Current Pharmaceutical Design

Editor-in-Chief

ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

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Editorial

Recent Updates in the Computer Aided Drug Design Strategies for the Discovery of Agonists and Antagonists of Adenosine Receptors

Author(s): Pran Kishore Deb

Volume 25, Issue 7, 2019

Page: [747 - 749] Pages: 3

DOI: 10.2174/1381612825999190515120510

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[2]
Müller CE, Jacobson KA. Recent developments in adenosine receptor ligands and their potential as novel drugs. Biochim Biophys Acta 2011; 1808: 1290-308.
[3]
Deb PK, Al-Attraqchi O, Al-Qattan MN, Prasad MR, Tekade RK. Applications of Computers in Pharmaceutical Product Formulation. In: ed.^eds., Dosage Form Design Parameters. Elsevier, 2018; pp. 665-703
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Hillisch A, Heinrich N, Wild H. Computational chemistry in the pharmaceutical industry: from childhood to adolescence. ChemMedChem 2015; 10: 1958-62.
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Ivanov AA, Barak D, Jacobson KA. Evaluation of homology modeling of G-protein-coupled receptors in light of the A2A adenosine receptor crystallographic structure. J Med Chem 2009; 52: 3284-92.
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Sabbadin D, Ciancetta A, Moro S. Bridging molecular docking to membrane molecular dynamics to investigate GPCR–ligand recognition: the human A2A adenosine receptor as a key study. J Chem Inf Model 2014; 54: 169-83.
[8]
Deb PK, Mailavaram R, Chandrasekaran B, et al. Synthesis, adenosine receptor binding and molecular modelling studies of novel thieno [2,3‐d]pyrimidine derivatives. Chem Biol Drug Des 2018; 91: 962-9.
[9]
Martinelli A, Tuccinardi T. Molecular modeling of adenosine receptors: new results and trends. Med Res Rev 2008; 28: 247-77.
[10]
Gutiérrez-de-Terán H, Sallander J, Sotelo E. Structure-based rational design of adenosine receptor ligands. Curr Top Med Chem 2017; 17: 40-58.
[11]
Rodríguez D, Pineiro Á, Gutiérrez-de-Terán H. Molecular dynamics simulations reveal insights into key structural elements of adenosine receptors. Biochemistry 2011; 50: 4194-208.
[12]
Al-Qattan MN, Deb PK, Tekade RK. Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery. Drug Discov Today 2018; 23: 235-50.
[13]
Glukhova A, Thal DM, Nguyen AT, et al. Structure of the adenosine A1 receptor reveals the basis for subtype selectivityCell 2017; 168: 867-877 e13
[14]
Cheng RK, Segala E, Robertson N, et al. Structures of human A1 and A2A adenosine receptors with xanthines reveal determinants of selectivityStructure 2017; 25: 1275-1285 e4
[15]
Kishore DP, Balakumar C, Rao AR, Roy PP, Roy K. QSAR of adenosine receptor antagonists: exploring physicochemical requirements for binding of pyrazolo [4,3-e]-1,2,4-triazolo [1,5-c]pyrimidine derivatives with human adenosine A3 receptor subtype. Bioorg Med Chem Lett 2011; 21: 818-23.
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Gonzalez MP, Teran C, Teijeira M. Search for new antagonist ligands for adenosine receptors from QSAR point of view. How close are we? Med Res Rev 2008; 28: 329-71.
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Sirci F, Goracci L, Rodríguez D, van Muijlwijk-Koezen J, Gutiérrez-de-Terán H, Mannhold R. Ligand-, structure-and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists. J Comput Aided Mol Des 2012; 26: 1247-66.
[18]
Deb PK, El-Rabie D, Junaid A. NALAIYA JA, Siong LC, KULASINGAM KA, Pichika MR. in silico Binding Mode Analysis (Molecular Docking Studies) and Absorption, Distribution, Metabolism and Excretion Prediction of Some Novel Inhibitors of Aurora Kinase A in Clinical Trials. Asian J Chem 2014; 26.
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Lagarias P, Vrontaki E, Lambrinidis G, et al. Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure-and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode. J Chem Inf Model 2018; 58: 794-815.
[20]
Deb PK, Sharma A, Piplani P, Akkinepally RR. Molecular docking and receptor-specific 3D-QSAR studies of acetylcholinesterase inhibitors. Mol Divers 2012; 16: 803-23.
[21]
Pabitra Narayan Samanta, Supratik Kar, Jerzy Leszczynski Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors. Curr Pharm Des 2019; 25(7): 750-73.
[22]
Nikhil Agrawal, Balakumar Chandrasekaran Recent advances in the in-silico structure-based and ligand-based approaches for the design and discovery of agonists and antagonists of A2A adenosine receptor. Curr Pharm Des 2019; 25(7): 774-82.
[23]
Nizar A. Al-Shar’i and Qosay A. Al-Balas. Molecular Dynamics Simulations of Adenosine Receptors: Advances, Applications and Trends. Curr Pharm Des 2019; 25(7): 783-816.
[24]
Mohammed Nooraldeen Mahmod Al-Qattan and Mohd Nizam Mordi Molecular Basis of Modulating Adenosine Receptors Activities. Curr Pharm Des 2019; 25(7): 817-31.

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