Possible dynamic anchor points in a benzoxazinone derivative-human oxytocin receptor system - A molecular docking and dynamics calculation

Journal of Molecular Modeling

Volumn 13, Issue 1, 2007, Pages 1-10

  Jöjárt, Balázs ^a   Márki, Árpád ^a  

^a UNIVERSITY OF SZEGED   (Hungary)

Author keywords

Homology model; Molecular docking; Molecular dynamics; Non peptide antagonist; Oxytocin receptor

Indexed keywords

BENZOXAZINONE DERIVATIVE; LIGAND; OXYTOCIN RECEPTOR;

ARTICLE; BINDING AFFINITY; CALCULATION; DRUG STRUCTURE; ELECTRICITY; HUMAN; HYDROPHOBICITY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SIMULATION; SITE DIRECTED MUTAGENESIS;

ANIMALS; BENZOXAZINES; CATTLE; CELL MEMBRANE; COMPUTER SIMULATION; HUMANS; HYDROPHOBICITY; MODELS, MOLECULAR; MUTAGENESIS, SITE-DIRECTED; OXYTOCIN; PROTEIN BINDING; RECEPTORS, G-PROTEIN-COUPLED; RECEPTORS, OXYTOCIN; RHODOPSIN; SOFTWARE;

EID: 33846688676     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-006-0112-4     Document Type: Article

References (34)

1. Cassoni P, Fulcheri E, Carcangiu ML, Stella A, Deaglio S, Bussolati G (2000) J Pathol 190:470-477
2. Thibonnier M, Conarty DM, Preston JA, Plesnicher CL, Dweik RA, Erzurum SC (1999) Endocrinology 1140:1301-1309
3. Gutkowska J, Jankowski M, Lambert C, Mukaddam-Daher S, Zingg HH, McCann SM (1997) PNAS 94:11704-11709
4. Breton C, Haenggeli C, Barberis C, Heitz F, Bader CR, Bernheim L, Tribollet E (2002) J Clin Endocrinol Metab 87:1415-1418
5. Copland JA, Ives KL, Simmons DJ, Soloff MS (1999) Endocrinology 140:4371-4374
6. (2000) Pharm J 264:871 http://www.pjonline.com/Editorial/20000610/ clinical/prematurebirth.html
7. Goodwin TM, Valenzuela G, Silver H, Hayashi R, Creasy GW, Lane R (1996) Am J Perinatol 13:143-149
8. Williams PD, Clineschmidt BV, Erb JM, Freidinger RM, Guidotti MT, Lis EV, Pawluczyk JM, Pettibone DJ, Reiss DR, Veber DF, Woyden CJ (1995) J Med Chem 38:4634-4636
9. Bell IB, Erb JM, Freidinger RM, Gallicchio SN, Guare JP, Guidotti MT, Halpin RA, Hobbs DW, Homnick CF, Kuo MS, Lis EV, Mathre DJ, Michelson SR, Pawluczyk JM, Pettibone DJ, Reiss DR, Vickers S, Williams PD, Woyden S (1998) J Med Chem 41:2146-2163
10. Kuo MS, Bock MG, Freidinger RM, Guidotti MT, Lis EV, Pawluczyk JM, Perlow DS, Pettibone DJ, Quigley AG, Reiss DR, Williams PD, Woyden CJ (1998) Bioorg Med Chem Lett 8:3081-3086
11. Giedoñ A, Kamierkiewicz R, Ślusarz R, Ciarkowski J (2002) J Comput Aided Mol Des 12:1085-1104
12. Hawtin SR, Ha SN, Pettibone DJ, Wheatley M (2005) FEBS Lett 579:349-356
13. Jójárt B, Martinek TA, Márki Á (2005) J Comput Aided Mol Des 19:341-356
14. Wyatt PG, Allen MJ, Chilcott J, Foster A, Livermore DG, Mordaunt JE, Scicinski J, Woollard P (2002) Bioorg Med Chem Lett 12:1399-1404
15. Wyatt PG, Allen MJ, Chilcott J, Gardner CJ, Livermore DG, Mordaunt JE, Nerozzi F, Patel M, Perren MJ, Weingarten GG, Shabbir S, Wollard PM, Zhou P (2002) Bioorg Med Chem Lett 12:1405-1411
16. Palczewski K, Kumasaka T, Hori T, Behnke CA, Motoshima H, Fox BA, Le Trong I, Teller DC, Okada T, Stenkamp RE, Yamamoto M, Miyano M (2000) Science 289:739-745
17. Molecular Operating Environment (MOE 2004.03). CCG, 1255 University St, Suite 1600, Montreal, Quebec, Canada, H3B3X3
18. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179-5197
19. Case DA, Darden TA, Cheatham TE, III, Simmerling CL, Wang J, Duke RE, Luo R, Merz KM, Wang B, Pearlman DA, Crowley M, Brozell S, Tsui V, Gohlke H, Mongan J, Hornak V, Cui G, Beroza P, Schafmeister C, Caldwell JW, Ross WS, Kollman PA (2004) AMBER 8, University of California, San Francisco
20. Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) J Comput Chem 19:1639-1662
21. Halgren TA (1996) J Comput Chem 17:490-519, 520-552, 553-586, 587-615, 616-641
22. Mehler EL, Solmajer T (1991) Protein Eng 4:903-910
23. Wallace AC, Laskowski RA, Thornton JM (1995) Protein Eng 8:127-134
24. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25:1157-1174
25. Zaffran T, Cieplak P, Dupradeau F-Y (2005) RESP ESP charge Derive (RED) II. The Scripps Research Institute, La Jolla, CA, USA
26. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr, Vreven T, Kudin KN, Burant JC, Millam IM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Cen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, revision B01. Gaussian, Pittsburgh, PA
27. Laskowski RA, Moss AS, Thornton JM (1993) J Mol Biol 231:1049-1067
28. Gether U (2000) Endocr Rev 21:90-113
29. Pogozheva ID, Lomize AL, Mosberg HI (1998) Biophys J 75:612-634
30. Archer E, Maigret B, Escrieut C, Pradayrol L, Fourmy D (2003) TIPS 24:36-40
31. Moro S, Spalluto G, Jacobson KA (2005) TIPS 26:44-50
32. Fernandez JH, Neshich G, Camargol ACM (2004) Genet Mol Res 4:554-563
33. Gether U, Kobilka BK (1998) J Biol Chem 1273:17979-17982
34. Śluzarz MJ, Giełdoñ A, Ślusarz R, Trojnar J, Meadows R, Ciarkowski J (2005) QSAR Comb Sci 24:603-610