A DFT-based QSARs study of protoporphyrinogen oxidase inhibitors: phenyl triazolinones

Beale, 1990, 287 Anderson, 1994, Vol. 559, 18 Dayan, 1997, 11 Gupta, 2000, Indian J. Biochem. Biophys., 37, 498 Theodoridis, 1992, Vol. 504, 134 Theodoridis, 1995, Vol. 584, 78 Theodoridis, 1995, Vol. 584, 90 Theodoridis, 1997, Pestic. Sci., 50, 283, 10.1002/(SICI)1096-9063(199708)50:4<283::AID-PS600>3.0.CO;2-L Reddy, 1998, 197 Par, 1989 Vosko, 1980, Can. J. Phys., 58, 1200, 10.1139/p80-159 Becke, 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098 Lee, 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785 Becke, 1993, J. Chem. Phys., 98, 1372, 10.1063/1.464304 Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913 Perdew, 1992, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244 Foresman, 1996 Sulpizi, 2002, Quant. Struct.-Act. Relat., 21, 173, 10.1002/1521-3838(200207)21:2<173::AID-QSAR173>3.0.CO;2-B Bernardi, 2002, Quant. Struct.-Act. Relat., 21, 128, 10.1002/1521-3838(200207)21:2<128::AID-QSAR128>3.0.CO;2-B Arulmozhiraja, 2004, Chem. Res. Toxicol., 17, 348, 10.1021/tx0300380 Karelson, 1996, Chem. Rev., 96, 1027, 10.1021/cr950202r Petersson, 1988, J. Chem. Phys., 89, 2193, 10.1063/1.455064 Breneman, 1990, J. Comp. Chem., 11, 361, 10.1002/jcc.540110311 Gaussian 03, Revision B.03, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T., Jr.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; 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, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 2003 Stewart, J. J. P. MOPAC version 6.0 Clark, 2001, 475 Agarwal, 1993, J. Med. Chem., 36, 4006, 10.1021/jm00077a003 Clark, 1990, Tetrahedron Comput. Meth., 3, 47, 10.1016/0898-5529(90)90120-W Thomas, 1991, Mol. Pharmacol., 40, 656 Golbraikh, 2002, J. Mol. Graph. Model., 20, 269, 10.1016/S1093-3263(01)00123-1