메뉴 건너뛰기




Volumn 59, Issue 13, 2016, Pages 6470-6479

Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength

Author keywords

[No Author keywords available]

Indexed keywords

4 [2 [7 AMINO 2 (2 FURYL) 1,2,4 TRIAZOLO[2,3 A][1,3,5]TRIAZIN 5 YLAMINO]ETHYL]PHENOL; ADENOSINE A2A RECEPTOR; G PROTEIN COUPLED RECEPTOR; LIGAND; SODIUM CHLORIDE; TRIAZINE DERIVATIVE; TRIAZOLE DERIVATIVE;

EID: 84978734536     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/acs.jmedchem.6b00653     Document Type: Article
Times cited : (141)

References (41)
  • 2
    • 84947032095 scopus 로고    scopus 로고
    • Structures of G protein-coupled receptors reveal new opportunities for drug discovery
    • Cooke, R. M.; Brown, A. J.; Marshall, F. H.; Mason, J. S. Structures of G protein-coupled receptors reveal new opportunities for drug discovery Drug Discovery Today 2015, 20, 1355-1364 10.1016/j.drudis.2015.08.003
    • (2015) Drug Discovery Today , vol.20 , pp. 1355-1364
    • Cooke, R.M.1    Brown, A.J.2    Marshall, F.H.3    Mason, J.S.4
  • 3
    • 33748325882 scopus 로고    scopus 로고
    • Drug-target residence time and its implications for lead optimization
    • Copeland, R. A.; Pompliano, D. L.; Meek, T. D. Drug-target residence time and its implications for lead optimization Nat. Rev. Drug Discovery 2006, 5, 730-739 10.1038/nrd2082
    • (2006) Nat. Rev. Drug Discovery , vol.5 , pp. 730-739
    • Copeland, R.A.1    Pompliano, D.L.2    Meek, T.D.3
  • 4
    • 77955329488 scopus 로고    scopus 로고
    • Drug-target residence time: Critical information for lead optimization
    • Lu, H.; Tonge, P. J. Drug-target residence time: critical information for lead optimization Curr. Opin. Chem. Biol. 2010, 14, 467-474 10.1016/j.cbpa.2010.06.176
    • (2010) Curr. Opin. Chem. Biol. , vol.14 , pp. 467-474
    • Lu, H.1    Tonge, P.J.2
  • 5
    • 84879925936 scopus 로고    scopus 로고
    • Molecular determinants of drug-receptor binding kinetics
    • Pan, A. C.; Borhani, D. W.; Dror, R. O.; Shaw, D. E. Molecular determinants of drug-receptor binding kinetics Drug Discovery Today 2013, 18, 667-673 10.1016/j.drudis.2013.02.007
    • (2013) Drug Discovery Today , vol.18 , pp. 667-673
    • Pan, A.C.1    Borhani, D.W.2    Dror, R.O.3    Shaw, D.E.4
  • 6
    • 84901485155 scopus 로고    scopus 로고
    • Adenosine A2A receptor antagonists in Parkinson's disease: Progress in clinical trials from the newly approved istradefylline to drugs in early development and those already discontinued
    • Pinna, A. Adenosine A2A receptor antagonists in Parkinson's disease: progress in clinical trials from the newly approved istradefylline to drugs in early development and those already discontinued CNS Drugs 2014, 28, 455-474 10.1007/s40263-014-0161-7
    • (2014) CNS Drugs , vol.28 , pp. 455-474
    • Pinna, A.1
  • 7
    • 84941796489 scopus 로고    scopus 로고
    • A2aR antagonists: Next generation checkpoint blockade for cancer immunotherapy
    • Leone, R. D.; Lo, Y. C.; Powell, J. D. A2aR antagonists: Next generation checkpoint blockade for cancer immunotherapy Comput. Struct. Biotechnol. J. 2015, 13, 265-272 10.1016/j.csbj.2015.03.008
    • (2015) Comput. Struct. Biotechnol. J. , vol.13 , pp. 265-272
    • Leone, R.D.1    Lo, Y.C.2    Powell, J.D.3
  • 11
    • 77957055780 scopus 로고
    • Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors
    • Ballesteros, J.; Weinstein, H. Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors Methods Neurosci. 1995, 25, 366-428 10.1016/S1043-9471(05)80049-7
    • (1995) Methods Neurosci. , vol.25 , pp. 366-428
    • Ballesteros, J.1    Weinstein, H.2
  • 16
    • 77953631827 scopus 로고    scopus 로고
    • Medicinal chemist's guide to molecular interactions
    • Bissantz, C.; Kuhn, B.; Stahl, M. Medicinal chemist's guide to molecular interactions J. Med. Chem. 2010, 53, 5061-5084 10.1021/jm100112j
    • (2010) J. Med. Chem. , vol.53 , pp. 5061-5084
    • Bissantz, C.1    Kuhn, B.2    Stahl, M.3
  • 17
    • 84938835133 scopus 로고    scopus 로고
    • The dynamic process of drug-GPCR binding at either orthosteric or allosteric sites evaluated by metadynamics
    • Filizola, M. Springer: New York
    • Schneider, S.; Provasi, D.; Filizola, M. The dynamic process of drug-GPCR binding at either orthosteric or allosteric sites evaluated by metadynamics. In G Protein-Coupled Receptors in Drug Discovery; Filizola, M., Ed.; Springer: New York, 2015; pp 277-294.
    • (2015) G Protein-Coupled Receptors in Drug Discovery , pp. 277-294
    • Schneider, S.1    Provasi, D.2    Filizola, M.3
  • 21
    • 84863228021 scopus 로고    scopus 로고
    • 2A receptor agonists is positively correlated to their receptor residence time
    • 2A receptor agonists is positively correlated to their receptor residence time Br. J. Pharmacol. 2012, 166, 1846-1859 10.1111/j.1476-5381.2012.01897.x
    • (2012) Br. J. Pharmacol. , vol.166 , pp. 1846-1859
    • Guo, D.1    Mulder-Krieger, T.2    Ijzerman, A.P.3    Heitman, L.H.4
  • 23
    • 33644796110 scopus 로고    scopus 로고
    • Evaluation of enzyme inhibitors in drug discovery. A guide for medicinal chemists and pharmacologists
    • Copeland, R. A. Evaluation of enzyme inhibitors in drug discovery. A guide for medicinal chemists and pharmacologists Methods Biochem. Anal. 2005, 46, 1-265
    • (2005) Methods Biochem. Anal. , vol.46 , pp. 1-265
    • Copeland, R.A.1
  • 24
    • 0021336303 scopus 로고
    • The kinetics of competitive radioligand binding predicted by the law of mass action
    • Motulsky, H. J.; Mahan, L. C. The kinetics of competitive radioligand binding predicted by the law of mass action Mol. Pharmacol. 1984, 25, 1-9
    • (1984) Mol. Pharmacol. , vol.25 , pp. 1-9
    • Motulsky, H.J.1    Mahan, L.C.2
  • 25
    • 67649392795 scopus 로고    scopus 로고
    • Crystallizing membrane proteins using lipidic cubic mesophases
    • Caffrey, M.; Cherezov, V. Crystallizing membrane proteins using lipidic cubic mesophases Nat. Protoc. 2009, 4, 706-731 10.1038/nprot.2009.31
    • (2009) Nat. Protoc. , vol.4 , pp. 706-731
    • Caffrey, M.1    Cherezov, V.2
  • 35
    • 0036890178 scopus 로고    scopus 로고
    • Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
    • Jakalian, A.; Jack, D. B.; Bayly, C. I. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation J. Comput. Chem. 2002, 23, 1623-1641 10.1002/jcc.10128
    • (2002) J. Comput. Chem. , vol.23 , pp. 1623-1641
    • Jakalian, A.1    Jack, D.B.2    Bayly, C.I.3
  • 36
    • 84858321169 scopus 로고    scopus 로고
    • Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids
    • Jambeck, J. P.; Lyubartsev, A. P. Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids J. Phys. Chem. B 2012, 116, 3164-3179 10.1021/jp212503e
    • (2012) J. Phys. Chem. B , vol.116 , pp. 3164-3179
    • Jambeck, J.P.1    Lyubartsev, A.P.2
  • 37
    • 77954256616 scopus 로고    scopus 로고
    • G-Membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation
    • Wolf, M. G.; Hoefling, M.; Aponte-Santamaria, C.; Grubmuller, H.; Groenhof, G. G-Membed: efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation J. Comput. Chem. 2010, 31, 2169-2174 10.1002/jcc.21507
    • (2010) J. Comput. Chem. , vol.31 , pp. 2169-2174
    • Wolf, M.G.1    Hoefling, M.2    Aponte-Santamaria, C.3    Grubmuller, H.4    Groenhof, G.5
  • 38
    • 33846823909 scopus 로고
    • Particle mesh Ewald: An N Log (N) method for Ewald sums in large systems
    • Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: an N Log (N) method for Ewald sums in large systems J. Chem. Phys. 1993, 98, 10089-10092 10.1063/1.464397
    • (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 39
    • 33846086933 scopus 로고    scopus 로고
    • Canonical sampling through velocity rescaling
    • Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126, 014101 10.1063/1.2408420
    • (2007) J. Chem. Phys. , vol.126 , pp. 014101
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 40
    • 0019707626 scopus 로고
    • Polymorphic transitions in single crystals: A new molecular dynamics method
    • Parrinello, M.; Rahman, A. Polymorphic transitions in single crystals: a new molecular dynamics method J. Appl. Phys. 1981, 52, 7182-7190 10.1063/1.328693
    • (1981) J. Appl. Phys. , vol.52 , pp. 7182-7190
    • Parrinello, M.1    Rahman, A.2
  • 41
    • 38349091489 scopus 로고    scopus 로고
    • Well-tempered Metadynamics: A smoothly converging and tunable free-energy method
    • Barducci, A.; Bussi, G.; Parrinello, M. Well-tempered Metadynamics: a smoothly converging and tunable free-energy method Phys. Rev. Lett. 2008, 100, 020603 10.1103/PhysRevLett.100.020603
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 020603
    • Barducci, A.1    Bussi, G.2    Parrinello, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.