[1]
Watson, H. Biological membranes. Essays Biochem., 2015, 59, 43-69.
[2]
Jacob, L.; Hoffmann, B.; Stoven, V.; Vert, J.P. Virtual screening of GPCRs: An in silico chemogenomics approach. BMC Bioinformatics, 2008, 9, 363.
[3]
Pertwee, R.G.; Howlett, A.C.; Abood, M.E.; Alexander, S.P.H.; Di Marzo, V.; Elphick, M.R.; Greasley, P.J.; Hansen, H.S.; Kunos, G.; Mackie, K.; Mechoulam, R.; Rosset, R.A. International Union of Basic and Clinical Pharmacology. LXXIX. Cannabinoid Receptors and Their Ligands: Beyond CB1 and CB2. Pharmacol. Rev., 2010, 62(4), 588-631.
[4]
Busquets-Garcia, A.; Soria-Gomez, E.; Bellocchio, L.; Marsicano, G. Cannabinoid receptor type-1: breaking the dogmas. F1000 Res, 2016, 5, pii: F1000 Faculty Rev-990.
[5]
Zheng, H.; Hou, J.; Zimmerman, M.D.; Wlodawer, A.; Minor, W. The future of crystallography in drug discovery. Expert Opin. Drug Discov., 2014, 9(2), 125-137.
[6]
Hua, T. Vemuri, K.; Nikas, S.P.; Laprairie, R.B.; Wu, Y.; Qu, L.; Pu, M.; Korde, A.; Jiang, S4.; Ho, J.H.; Han, G.W.; Ding, K.; Li, X.; Liu, H.; Hanson, M.A.; Zhao, S.; Bohn, L.M.; Makriyannis, A.; Stevens, R.C.; Liu, Z.J. Crystal structures of agonist-bound human cannabinoid receptor CB1. Nature, 2017, 547(7664), 468-471.
[7]
Hua, T.; Vemuri, K.; Pu, M.; Qu, L.; Han, G.W.; Wu, Y.; Zhao, S.; Shui, W.; Li, S.; Korde, A.; Laprairie, R.B.; Stahl, E.L.; Ho, J.H.; Zvonok, N.; Zhou, H.; Kufareva, I.; Wu, B.; Zhao, Q.; Hanson, M.A.; Bohn, L.M.; Makriyannis, A.; Stevens, R.C.; Liu, Z.J. Crystal structure of the human cannabinoid receptor CB1. Cell, 2016, 167(3), 750-762.
[8]
Shao, Z.; Yin, J.; Chapman, K.; Grzemska, M.; Clark, L.; Wang, J.; Rosenbaum, D.M. High-resolution crystal structure of the human CB1 cannabinoid receptor. Nature, 2016, 540, 602-606.
[9]
Console-Bram, L.; Marcu, J.; Abood, M.E. Cannabinoid receptors: nomenclature and pharmacological principles. Prog. Neuropsychopharmacol. Biol. Psychiatry, 2012, 38(1), 4-15.
[10]
Di Marzo, V.; Piscitelli, F. The endocannabinoid system and its modulation by phytocannabinoids. Neurotherapeutics, 2015, 12(4), 692-698.
[11]
Ogawa, S.; Kunugi, H. Inhibitors of fatty acid amide hydrolase and monoacylglycerol lipase: new targets for future antidepressants. Curr. Neuropharmacol., 2015, 13(6), 760-775.
[12]
Howlett, A.C.; Blume, L.C.; Dalton, G.D. CB1 cannabinoid receptors and their associated proteins. Curr. Med. Chem., 2010, 17(14), 1382-1393.
[13]
Alexander, S.P.; Christopoulos, A.; Davenport, A.P.; Kelly, E.; Marrion, N.V.; Peters, J.A.; Faccenda, E.; Harding, S.D.; Pawson, A.J.; Sharman, J.L.; Southan, C.; Davies, J.A. CGTP Collaborators. The concise guide to pharmacology 2017/18: G protein‐coupled receptors. Br. J. Pharmacol., 2017, 174(Suppl. 1), S17-S129.
[14]
Sugiura, T.; Kondo, S.; Kishimoto, S.; Miyashita, T.; Nakane, S.; Kodaka, T.; Suhara, Y.; Takayama, H.; Waku, K. Evidence that 2-arachidonoylglycerol but not n-palmitoylethanolamine or anandamide is the physiological ligand for the cannabinoid cb2 receptor. comparison of the agonistic activities of various cannabinoid receptor ligands in HL-60 cells. J. Biol. Chem., 2000, 275, 605-612.
[15]
Lu, H.C.; Mackie, K. An introduction to the endogenous cannabinoid system. Biol. Psychiatry, 2016, 79(7), 516-525.
[16]
Di Marzo, V.; De Petrocellis, L. Why do cannabinoid receptors have more than one endogenous ligand? Philos. Trans. R. Soc. Lond. B Biol. Sci., 2012, 367(1607), 3216-3228.
[17]
Koch, M. Cannabinoid receptor signaling in central regulation of feeding behavior: A mini-review. Front. Neurosci., 2017, 11, 293.
[18]
Kawahara, H.; Drew, G.M.; Christie, M.J.; Vaughan, C.W. Inhibition of fatty acid amide hydrolase unmasks CB1 receptor and TRPV1 channel-mediated modulation of glutamatergic synaptic transmission in midbrain periaqueductal grey. Br. J. Pharmacol., 2011, 163(6), 1214-1222.
[19]
Gaoni, Y.; Mechoulam, R. Isolation, structure, and partial synthesis of an active constituent of hashish. J. Am. Chem. Soc., 1964, 86(8), 1646-1647.
[20]
Gobbi, G.; Bambico, F.R.; Mangieri, R.; Bortolato, M.; Campolongo, P.; Solinas, M.; Cassano, T.; Morgese, M.G.; Debonnel, G.; Duranti, A.; Tontini, A.; Tarzia, G.; Mor, M.; Trezza, V.; Goldberg, S.R.; Cuomo, V.; Piomelli, D. Antidepressant-like activity and modulation of brain monoaminergic transmission by blockade of anandamide hydrolysis. Proc. Natl. Acad. Sci. USA, 2005, 102(51), 18620-18625.
[21]
Castillo, P.E.; Younts, T.J.; Chávez, A.E.; Hashimotodani, Y. Endocannabinoid signaling and synaptic function. Neuron, 2012, 76(1), 70-81.
[22]
Blankman, J.L.; Cravatt, B.F. Chemical probes of endocannabinoid metabolism. Pharmacol. Rev., 2013, 65(2), 849-871.
[23]
Scheerer, P.; Sommer, M.E. Structural mechanism of arrestin activation. Curr. Opin. Struct. Biol., 2017, 45, 160-169.
[24]
Busquets-Garcia, A.; Desprez, T.; Metna-Laurent, M.; Bellocchio, L.; Marsicano, G.; Soria-Gomez, E. Dissecting the cannabinergic control of behavior: The where matters. BioEssays, 2015, 37(11), 1215-1225.
[25]
Bénard, G.; Massa, F.; Puente, N.; Lourenço, J.; Bellocchio, L.; Soria-Gómez, E.; Matias, I.; Delamarre, A.; Metna-Laurent, M.; Cannich, A.; Hebert-Chatelain, E.; Mulle, C.; Ortega-Gutiérrez, S.; Martín-Fontecha, M.; Klugmann, M.; Guggenhuber, S.; Lutz, B.; Gertsch, J.; Chaouloff, F.; López-Rodríguez, M.L.; Grandes, P.; Rossignol, R.; Marsicano, G. Mitochondrial CB1 receptors regulate neuronal energy metabolism. Nat. Neurosci., 2012, 15(4), 558-564.
[26]
Hebert-Chatelain, E.; Desprez, T.; Serrat, R.; Bellocchio, L.; Soria-Gomez, E.; Busquets-Garcia, A.; Pagano Zottola, A.C.; Delamarre, A.; Cannich, A.; Vincent, P.; Varilh, M.; Robin, L.M.; Terral, G.; García-Fernández, M.D.; Colavita, M.; Mazier, W.; Drago, F.; Puente, N.; Reguero, L.; Elezgarai, I.; Dupuy, J.W.; Cota, D. Lopez-Rodriguez, M.L.; Barreda-Gómez, G.; Massa, F.; Grandes, P.; Bénard, G.; Marsicano, G. A cannabinoid link between mitochondria and memory. Nature, 2016, 539(7630), 555-559.
[27]
Janero, D.R. Cannabinoid receptor antagonists: pharmacological opportunities, clinical experience, and translational prognosis. Expert Opin. Emerg. Drugs, 2009, 14(1), 43-65.
[28]
Martín-García, E.J. Central and peripheral consequences of the chronic blockade of CB1 cannabinoid receptor with rimonabant or taranabant. Neurochem, 2010, 112(5), 1338-13351.
[29]
Pertwee, R.G. Inverse agonism and neutral antagonism at cannabinoid CB1 receptors. Life Sci., 2005, 76(12), 1307-1324.
[30]
Sam, A.H.; Salem, V.; Ghatei, M.A. Rimonabant: From RIO to Ban. J. Obes., 2011.432607
[31]
Ibsen, M.S.; Connor, M.; Glass, M. Cannabinoid CB1 and CB2 receptor signaling and bias. Cannabis Cannabinoid Res., 2017, 2(1), 48-60.
[32]
Pertwee, R.G. Emerging strategies for exploiting cannabinoid receptor agonists as medicines. Br. J. Pharmacol., 2009, 156(3), 397-411.
[33]
Berman, H.M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T.N.; Weissig, H.; Shindyalov, I.N.; Bourne, P.E. the protein data bank. Nucleic Acids Res., 2000, 28(1), 235-242.
[34]
Berman, H.M.; Battistuz, T.; Bhat, T.N.; Bluhm, W.F.; Bourne, P.E.; Burkhardt, K.; Feng, Z.; Gilliland, G.L.; Iype, L.; Jain, S.; Fagan, P.; Marvin, J.; Padilla, D.; Ravichandran, V.; Schneider, B.; Thanki, N.; Weissig, H.; Westbrook, J.D.; Zardecki, C. The protein data bank. Acta
Crystallogr. D Biol. Crystallogr, 2002, 58(Pt 6 No 1), 899-
907.
[35]
Westbrook, J.; Feng, Z.; Chen, L.; Yang, H.; Berman, H.M. The protein data bank and structural genomics. Nucleic Acids Res., 2003, 31(1), 489-491.
[36]
Humphrey, W.; Dalke, A.; Schulten, K. VMD - Visual molecular dynamics. J. Mol. Graph., 1996, 14, 33-38.
[37]
Friesner, R.A.; Banks, J.L.; Murphy, R.B.; Halgren, T.A.; Klicic, J.J.; Mainz, D.T.; Repasky, M.P.; Knoll, E.H.; Shelley, M.; Perry, J.K.; Shaw, D.E.; Francis, P.; Shenkin, P.S. Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J. Med. Chem., 2004, 47, 1739-1749.
[38]
Friesner, R.A.; Murphy, R.B.; Repasky, M.P.; Frye, L.L.; Greenwood, J.R.; Halgren, T.A.; Sanschagrin, P.C.; Mainz, D.T. Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. J. Med. Chem., 2006, 49, 6177-6196.
[39]
Halgren, T.A.; Murphy, R.B.; Friesner, R.A.; Beard, H.S.; Frye, L.L.; Pollard, W.T.; Banks, J.L. Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J. Med. Chem., 2004, 47, 1750-1759.
[40]
Thomsen, R.; Christensen, M.H. MolDock: a new technique for high-accuracy molecular docking. J. Med. Chem., 2006, 49, 3315-3321.
[41]
Heberlé, G.; de Azevedo, W.F., Jr Bio-inspired algorithms applied to molecular docking simulations. Curr. Med. Chem., 2011, 18(9), 1339-1352.
[42]
De Azevedo, W.F., Jr MolDock applied to structure-based virtual screening. Curr. Drug Targets, 2010, 11(3), 327-334.
[43]
Azevedo, L.S.; Moraes, F.P.; Xavier, M.M.; Pantoja, E.O.; Villavicencio, B.; Finck, J.A.; Proenca, A.M.; Rocha, K.B.; de Azevedo, W.F., Jr recent progress of molecular docking simulations applied to development of drugs. Curr. Bioinform., 2012, 7(4), 352-365.
[44]
Xavier, M.M.; Heck, G.S.; de Avila, M.B.; Levin, N.M.; Pintro, V.O.; Carvalho, N.L.; Azevedo, W.F., Jr SAnDReS a computational tool for statistical analysis of docking results and development of scoring functions. Comb. Chem. High Throughput Screen., 2016, 19(10), 801-812.
[45]
Heck, G.S.; Pintro, V.O.; Pereira, R.R.; de Ávila, M.B.; Levin, N.M.B.; de Azevedo, W.F., Jr Supervised machine learning methods applied to predict ligand-binding affinity. Curr. Med. Chem., 2017, 24(23), 2459-2470.
[46]
De Ávila, M.B.; Xavier, M.M.; Pintro, V.O.; de Azevedo, W.F., Jr Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2. Biochem. Biophys. Res. Commun., 2017, 494, 305-310.
[47]
Pintro, V.O.; Azevedo, W.F., Jr Optimized virtual screening workflow. towards target-based polynomial scoring functions for HIV-1 protease. Comb. Chem. High Throughput Screen., 2017, 20(9), 820-827.
[48]
Irwin, J.J.; Shoichet, B.K. ZINC--a free database of commercially available compounds for virtual screening. J. Chem. Inf. Model., 2005, 45(1), 177-182.
[49]
Irwin, J.J.; Sterling, T.; Mysinger, M.M.; Bolstad, E.S.; Coleman, R.G. ZINC: a free tool to discover chemistry for biology. J. Chem. Inf. Model., 2012, 52(7), 1757-1768.
[50]
Dore, A.S.; Robertson, N.; Errey, J.C.; Ng, I.; Hollenstein, K.; Tehan, B.; Hurrell, E.; Bennett, K.; Congreve, M.; Magnani, F.; Tate, C.G.; Weir, M.; Marshall, F.H. Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine. Structure, 2011, 19, 1283-1293.
[51]
Congreve, M.; Andrews, S.P.; Doré, A.S.; Hollenstein, K.; Hurrell, E.; Langmead, C.J.; Mason, J.S.; Ng, I.W.; Tehan, B.; Zhukov, A.; Weir, M.; Marshall, F.H. Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure-based drug design. J. Med. Chem., 2012, 55, 1898-1903.
[52]
Palczewski, K.; Kumasaka, T.; Hori, T.; Behnke, C.A.; Motoshima, H.; Fox, B.A.; Le Trong, I.; Teller, D.C.; Okada, T.; Stenkamp, R.E.; Yamamoto, M.; Miyano, M. Crystal structure of rhodopsin: a G protein-coupled receptor. Science, 2000, 289(5480), 739-745.
[53]
Edgar, R.C. MUSCLE: multiple sequence alignment with high accuracy and high throughput. Nucleic Acids Res., 2004, 32(5), 1792-1797.
[54]
Edgar, R.C. MUSCLE: a multiple sequence alignment method with reduced time and space complexity. BMC Bioinformatics, 2004, 5, 113.
[55]
Wallace, A.C.; Laskowski, R.A.; Thornton, J.M. LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng., 1995, 8(2), 127-134.
[56]
Laskowski, R.A.; Swindells, M.B. LigPlot+: multiple ligand-protein interaction diagrams for drug discovery. J. Chem. Inf. Model., 2011, 51, 2778-2786.
[57]
De Azevedo, W.F., Jr; Leclerc, S.; Meijer, L.; Havlicek, L.; Strnad, M.; Kim, S.H. Inhibition of cyclin-dependent kinases by purine analogues: crystal structure of human cdk2 complexed with roscovitine. Eur. J. Biochem., 1997, 243(1-2), 518-526.
[58]
De Azevedo, W.F., Jr; Mueller-Dieckmann, H.J.; Schulze-Gahmen, U.; Worland, P.J.; Sausville, E.; S.H, Kim S.H. Structural basis for specificity and potency of a flavonoid inhibitor of human CDK2, a cell cycle kinase. Proc. Natl. Acad. Sci. USA, 1996, 93(7), 2735-2740.
[59]
Canduri, F.; Teodoro, L.G.; Fadel, V.; Lorenzi, C.C.; Hial, V.; Gomes, R.A.; Neto, J.R.; de Azevedo, W.F., Jr Structure of human uropepsin at 2.45 A resolution. Acta Crystallogr. D Biol. Crystallogr., 2001, 57(Pt 11), 1560-1570.
[60]
De Azevedo, W.F., Jr; Canduri, F.; da Silveira, N.J. Structural basis for inhibition of cyclin-dependent kinase 9 by flavopiridol. Biochem. Biophys. Res. Commun., 2002, 293(1), 566-571.
[61]
De Azevedo, W.F., Jr; Gaspar, R.T.; Canduri, F.; Camera, J.C., Jr; da Silveira, N.J.F. Molecular model of cyclin-dependent kinase 5 complexed with roscovitine. Biochem. Biophys. Res. Commun., 2002, 297(5), 1154-1158.
[62]
Janero, D.R.; Lindsley, L.; Vemuri, V.K.; Makriyannis, A. Cannabinoid 1 G protein-coupled receptor (periphero-)neutral antagonists: emerging therapeutics for treating obesity-driven metabolic disease and reducing cardiovascular risk. Expert Opin. Drug Discov., 2011, 6, 995-1025.
[63]
Mazier, W.; Saucisse, N.; Gatta-Cherifi, B.; Cota, D. The endocannabinoid system: Pivotal orchestrator of obesity and metabolic disease. Trends Endocrinol. Metab., 2015, 26, 524-537.
[64]
Cota, D. The brain strikes back: hypothalamic targets for peripheral CB1 receptor inverse agonism. Mol. Metab., 2017, 6(10), 1077-1078.
[65]
Tam, J.; Szanda, G.; Drori, A.; Liu, Z.; Cinar, R.; Kashiwaya, Y.; Reitman, M.L.; Kunos, G. Peripheral cannabinoid-1 receptor blockade restores hypothalamic leptin signaling. Mol. Metab., 2017, 6(10), 1113-1125.
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