Xác định tính toán các chất ức chế tự nhiên mới của thụ thể glucagon nhằm kiểm soát bệnh tiểu đường tuýp II
Tóm tắt
Từ khóa
#Glucagon #glucagon receptor #GCGR #type II diabetes #natural compounds #inhibitors #molecular dynamics simulations #ligand binding affinity.Tài liệu tham khảo
Danaei G, Finucane MM, Lu Y, Singh GM, Cowan MJ, Paciorek CJ, Lin JK, Farzadfar F, Khang YH, Stevens GA: National, regional, and global trends in fasting plasma glucose and diabetes prevalence since 1980: systematic analysis of health examination surveys and epidemiological studies with 370 country-years and 2.7 million participants. Lancet. 2011, 378 (9785): 31-40. 10.1016/S0140-6736(11)60679-X.
Lagerstrom MC, Schioth HB: Structural diversity of G protein-coupled receptors and significance for drug discovery. Nat Rev Drug Discov. 2008, 7 (4): 339-357. 10.1038/nrd2518.
Pal K, Melcher K, Xu HE: Structure and mechanism for recognition of peptide hormones by Class B G-protein-coupled receptors. Acta Pharmacol Sin. 2012, 33 (3): 300-311. 10.1038/aps.2011.170.
Jiang G, Zhang BB: Glucagon and regulation of glucose metabolism. Am J Physiol Endocrinol Metab. 2003, 284 (4): E671-678. 10.1152/ajpendo.00492.2002.
Lee Y, Wang MY, Du XQ, Charron MJ, Unger RH: Glucagon Receptor Knockout Prevents Insulin-Deficient Type 1 Diabetes in Mice. Diabetes. 2011, 60 (2): 391-397. 10.2337/db10-0426.
Sloop KW, Michael MD, Moyers JS: Glucagon as a target for the treatment of Type 2 diabetes. Expert Opin Ther Tar. 2005, 9 (3): 593-600. 10.1517/14728222.9.3.593.
Qureshi SA, Candelore MR, Xie D, Yang XD, Tota LM, Ding VDH, Li ZH, Bansal A, Miller C, Cohen SM: A novel glucagon receptor antagonist inhibits glucagon-mediated biological effects. Diabetes. 2004, 53 (12): 3267-3273. 10.2337/diabetes.53.12.3267.
Lau J, Behrens C, Sidelmann UG, Knudsen LB, Lundt B, Sams C, Ynddal L, Brand CL, Pridal L, Ling A: New beta-alanine derivatives are orally available glucagon receptor antagonists. J Med Chem. 2007, 50 (1): 113-128. 10.1021/jm058026u.
Kim RM, Chang J, Lins AR, Brady E, Candelore MR, Dallas-Yang Q, Ding V, Dragovic J, Iliff S, Jiang GQ: Discovery of potent, orally active benzimidazole glucagon receptor antagonists. Bioorg Med Chem Lett. 2008, 18 (13): 3701-3705. 10.1016/j.bmcl.2008.05.072.
Madsen P, Kodra JT, Behrens C, Nishimura E, Jeppesen CB, Pridal L, Andersen B, Knudsen LB, Valcarce-Aspegren C, Guldbrandt M: Human Glucagon Receptor Antagonists with Thiazole Cores. A Novel Series with Superior Pharmacokinetic Properties. J Med Chem. 2009, 52 (9): 2989-3000. 10.1021/jm8016249.
Estall JL, Drucker DJ: Glucagon and glucagon-like peptide receptors as drug targets. Curr Pharm Design. 2006, 12 (14): 1731-1750. 10.2174/138161206776873671.
Yaqub T, Tikhonova IG, Lattig J, Magnan R, Laval M, Escrieut C, Boulegue C, Hewage C, Fourmy D: Identification of determinants of glucose-dependent insulinotropic polypeptide receptor that interact with N-terminal biologically active region of the natural ligand. Mol Pharmacol. 2010, 77 (4): 547-558. 10.1124/mol.109.060111.
Dong MQ, Xu XQ, Ball AM, Makhoul JA, Lam PCH, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ: Mapping spatial approximations between the amino terminus of secretin and each of the extracellular loops of its receptor using cysteine trapping. Faseb J. 2012, 26 (12): 5092-5105. 10.1096/fj.12-212399.
Miller LJ, Chen Q, Lam PC, Pinon DI, Sexton PM, Abagyan R, Dong M: Refinement of glucagon-like peptide 1 docking to its intact receptor using mid-region photolabile probes and molecular modeling. J Biol Chem. 2011, 286 (18): 15895-15907. 10.1074/jbc.M110.217901.
Dong M, Lam PCH, Pinon DI, Hosohata K, Orry A, Sexton PM, Abagyan R, Miller LJ: Molecular Basis of Secretin Docking to Its Intact Receptor Using Multiple Photolabile Probes Distributed throughout the Pharmacophore. J Biol Chem. 2011, 286 (27): 23888-23899. 10.1074/jbc.M111.245969.
Gensure RC, Shimizu N, Tsang J, Gardella TJ: Identification of a contact site for residue 19 of parathyroid hormone (PTH) and PTH-related protein analogs in transmembrane domain two of the type 1 PTH receptor. Mol Endocrinol. 2003, 17 (12): 2647-2658. 10.1210/me.2003-0275.
de Graaf C, Rein C, Piwnica D, Giordanetto F, Rognan D: Structure-based discovery of allosteric modulators of two related class B G-protein-coupled receptors. ChemMedChem. 2011, 6 (12): 2159-2169. 10.1002/cmdc.201100317.
Schrodinger, Maestro, version 9, LLC. 2009, New York, NY, USA
Sreeramulu S, Jonker HR, Langer T, Richter C, Lancaster CR, Schwalbe H: The human Cdc37.Hsp90 complex studied by heteronuclear NMR spectroscopy. J Biol Chem. 2009, 284 (6): 3885-3896. 10.1074/jbc.M806715200.
Irwin JJ, Raushel FM, Shoichet BK: Virtual screening against metalloenzymes for inhibitors and substrates. Biochemistry. 2005, 44 (37): 12316-12328. 10.1021/bi050801k.
Schrodinger, Ligprep, version 2.3, LLC. 2009, New York, NY, USA
Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL: Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. J Med Chem. 2004, 47 (7): 1750-1759. 10.1021/jm030644s.
Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK: Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. J Med Chem. 2004, 47 (7): 1739-1749. 10.1021/jm0306430.
Qian J, Zhu CH, Tang S, Shen AJ, Ai J, Li J, Geng MY, Ding J: alpha2,6-hyposialylation of c-Met abolishes cell motility of ST6Gal-I-knockdown HCT116 cells. Acta Pharmacol Sin. 2009, 30 (7): 1039-1045. 10.1038/aps.2009.84.
Sandor M, Kiss R, Keseru GM: Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes. J Chem Inf Model. 2010, 50 (6): 1165-1172. 10.1021/ci1000407.
Guo Z, Mohanty U, Noehre J, Sawyer TK, Sherman W, Krilov G: Probing the alpha-helical structural stability of stapled p53 peptides: molecular dynamics simulations and analysis. Chemical biology & drug design. 2010, 75 (4): 348-359. 10.1111/j.1747-0285.2010.00951.x.
Wallace AC, Laskowski RA, Thornton JM: LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein engineering. 1995, 8 (2): 127-134. 10.1093/protein/8.2.127.
Xiong Y, Guo J, Candelore MR, Liang R, Miller C, Dallas-Yang Q, Jiang G, McCann PE, Qureshi SA, Tong X: Discovery of a novel glucagon receptor antagonist N-[(4-{(1S)-1-[3-(3, 5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}phenyl)carbo nyl]-beta-alanine (MK-0893) for the treatment of type II diabetes. J Med Chem. 2012, 55 (13): 6137-6148. 10.1021/jm300579z.
Kelly RP GP, Abu-Raddad EJ, Fu H, Lim CN, Prince MJ, Pinaire JA, Loh MT, Deeg MA: Short-term treatment with glucagon receptor antagonist LY2409021 effectively reduces fasting blood glucose and HbA1c in patients with type 2 diabetes mellitus. Diabetes. 2011, 60: A84-
QuickProp. version 3.2 edn: Schrödinger. 2009, LLC, New York, NY