chemistry journal of moldova

More documents

Recommendations

Info

N.Gorinchoy et al./Chem.J.Mold. 2008, 3 (1), 94-104The results are presented in Table 4: I and II are the fittings obtained over the 17 most active compounds withthree and five regression parameters, respectively, and III is a fitting received over 21 compounds that include theweakly active ones. While correlation II is somewhat better than I due to the additional two parameters, correlationIII allows one to screen and predict also weak toxicities with logLC 50> 1.4. For strong toxicity with logLC 50< 1.4correlation I is quite reasonable. This indicates the significance of the parameters of the active atom 1 in reducing thetoxicity.Table 4Regression coefficients for three types of correlation (eqs. 10, 12)Regression a 0a 1a 2a 3a 4R 2I - 7.58 14.74 1.36 - 0.94II 5.18 2.83 5.82 0.39 0.31 0.97III 1.6 3.29 6.49 0.46 0.54 0.86ConclusionsUsing the electron-conformational method we have shown that aquatic toxicity to fish is due to a specialfunctional group, the toxicophore, a combination of four atomic sites with special electronic and topology characteristicsrepresented numerically as the sub-matrix of activity, ECSA. An important feature of the latter is the set of tolerancesin the values of the matrix elements which control the quantitative value of activity. It was shown that by varying thetolerances one can obtain different toxicophores for different levels of activity. A distinguished feature of this approachis that it does not employ arbitrary descriptors and statistics at the level of toxicophore identification, thus making thelatter void of artifacts and chance correlations and fully reliable (at the level of reliability of the experimental data inthe training set). This led us to suggest a bimolecular mechanism of activity for allyl chloride. The toxicophore for 17most active compounds yields a good correlation (R 2 = 0.94) with the experimental activities using only three electronicstructure parameters.References[1] Guner O.F. Ed. Pharmacophore Perception, Development, and Use in Drug Design, International UniversityLine: La Jolla, 2000.[2] Kubinyi, H.; Folkers, G.; Martin, Y. C. 3D QSAR in Drug Design. Volume 3, Recent Advances; Kluwer AcademicPublishers: New York, 2002.[3] Marshall G.R. In: Wolff M.E., Ed. Burger’s medicinal chemistry and drug discovery: principles and practice. 5thed. Vol. 1. New York: John Wiley, 1995, 573-659.[4] O. Ivanciuc, Internet Electron. J. Mol. Design, 2, 195–208 (2003).[5] Zhong–Sheng Yi, Shu–Shen Liu, Internet Electron. J. Mol. Design, 4, 835–849 (2005).[6] Verhaar, H.J.M.. Leeuwen, C.J, Hemiens. J.L.M., Chemosphere, 25, 471 -491(1992).[7] I. B. Bersuker, J. Comp.-Aid. Mol. Des., submitted for publication.[8] I. B. Bersuker. Current Pharmaceutical Design., 9, 1575-1606 (2003).[9] Bersuker I. B., Dimoglo A. S., In Reviews in Computational Chemistry; Lipkowitz K.B., Boyd D.B. Eds.; VCH:New York, 1991; vol.2, pp.423-60.[10] Bersuker, I. B.; Bahceci, S.; Boggs, J. E.; Pearlman, R. S. , J. Computer-aided Mol. Design 13, 419–434(1999).[11] Bersuker, I. B.; Bahceci, S.; Boggs, J. E., J. Chem. Inf. Comput. Sci., 40 (2000)1363–1376.[12] Rosines, E.; Bersuker, I. B.; Boggs, J. E., Quan. Struct.-Act. Relat. 2001, 20, 327–334.[13] A. H. Makkouk, I. B. Bersuker and J. E. Boggs, Int. J. Pharm. Med., 18, 81-89 (2004).[14] A.V. Marenich, Pei-Han Yong, I. B. Bersuker and J. E. Boggs, J. Chem. Inf. Mod., submitted.[15] Katritzky, A.R., Tatham, D.B. and Maran U., J. Chem. Inf. Comput. Sci.,41, 1162-1176 (2001).[16] Dearden. J.C. and Raevsky, O.A., SAR and QSAR in Environm. Research, 15, 433-448 (2004).[17] Halgren T. A., J. Comp. Chem. 1996, 17, 490–519.[18] Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385–16398.[19] Spartan’02; Wavefunction, Inc.: Irvin, CA. Except for molecular mechanics and semi-empirical models, thecalculation methods used in Spartan’02 have been documented in: Kong, J.; White, C. A.; Krylov, A. I.; Sherrill,D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.;Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P.E.; Dombroski, J. P.; Daschel, H.; Zhang, W.; Korambath, P. P.; Baker, H.; Byrd, E. F. C.; Voorhis, T. V.; Oumi,103
N.Gorinchoy et al./Chem.J.Mold. 2008, 3 (1), 94-104M.; Hirata, S.; Hsu, C.-P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon,M.; Pople, J. A. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package. J. Comput.Chem. 2000, 21, 1532–1548.[20] Stewart, J. J. P. , J. Comp. Chem. 1989, 10, 209–220.[21] Basch, H.; Viste, A.; Gray, H. B., Theoret. chim. Acta (Berl.) 1965, 3, 458–464.[22] Bondi, A., J. Phys. Chem. 1964, 68, 441–451).[23] Slater, J. C., J. Chem. Phys. 1964, 41, 3199–3204).[24] Bersuker I.B., Dimoglo A.S., Gorbachov M.Yu., Vlad P.F., Pesaro M. New J. Chem., 15, 307-20 (1991).[25] Metzler, D. E. Biochemistry: The Chemical Reactions of Living Cells; Academic Press: New York,1977.104
Page 7:
Chemistry Journal of Moldova. Gener
Page 10:
Chemistry Journal of Moldova. Gener
Page 14 and 15:
Gh. Duca et al./Chem.J. Mold.. 2008
Page 16 and 17:
Page 20 and 21:
Page 22 and 23:
Page 24 and 25:
Page 26 and 27:
Page 28 and 29:
Page 30 and 31:
Page 32 and 33:
Chemistry Journal of Moldova. Ion D
Page 34 and 35:
Ion Dranca/Chem.J. Mold. 2008, 3 (1
Page 36 and 37:
Page 38 and 39:
Page 40 and 41:
Page 42 and 43:
Page 44 and 45:
Page 46 and 47:
M. Revenco et al./Chem.J. Mold. 200
Page 48 and 49:
M. Revenco et al./Chem.J. Mold. 200
Page 50 and 51:
Gh. Zgherea/Chem.J. Mold. 2008, 3 (
Page 52 and 53:
Gh. Zgherea/Chem.J. Mold. 2008, 3 (
Page 54 and 55: Gh. Zgherea/Chem.J. Mold. 2008, 3 (
Page 56 and 57: Gh. Zgherea/Chem.J. Mold. 2008, 3 (
Page 58 and 59: G. Vasile et al./Chem.J. Mold. 2008
Page 64 and 65: V. Mukhin et al./Chem.J.Mold. 2008,
Page 66 and 67: V. Mukhin et al./Chem.J.Mold. 2008,
Page 68 and 69: Chemistry Journal of Moldova. N. Ku
Page 70 and 71: N. Kulikov et al./Chem.J.Mold. 2008
Page 72 and 73: V. Gladchi et al./Chem.J.Mold. 2008
Page 78 and 79: Chemistry Journal of Moldova. R. St
Page 80 and 81: R. Sturza et al./Chem.J.Mold. 2008,
Page 86 and 87: Chemistry Journal of Moldova. V. Bo
Page 88 and 89: V. Boldescu et al./Chem.J.Mold. 200
Page 90 and 91: Chemistry Journal of Moldova. I. Lu
Page 92 and 93: I. Lunga et al./Chem.J.Mold. 2008,
Page 94 and 95: I. Lunga et al./Chem.J.Mold. 2008,
Page 96 and 97: N.Gorinchoy et al./Chem.J.Mold. 200
Page 106 and 107: Chemistry Journal of Moldova. N.Gor
Page 114 and 115: I. Ogurtsov, A. Tihonovschi / Chem.
Page 120 and 121: M. Gonta et al./Chem.J.Mold. 2008,
Page 128 and 129: Chemistry Journal of Moldova. N. Se
Page 130 and 131: Chemistry Journal of Moldova. D. Ba
Page 132 and 133: D. Batîr/Chem.J.Mold. 2008, 3 (1),
Page 134 and 135: CHEMISTRY JOURNAL OF MOLDOVA.Genera
Page 136 and 137: CHEMISTRY JOURNAL OF MOLDOVA.Genera
Page 138: CHEMISTRY JOURNAL OF MOLDOVA.Genera
show all

chemistry journal of moldova

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?