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Quantum-Chemical study with Application of the PCM Model on Correlation Between Biological Activity and Molecular Structure of 5-Amino-3-methylisoxazole-4-carboxylic Acid Hydrazide Schiff Base Derivatives

Identyfikatory
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Theoretical calculations on 5-amino-3-methylisoxazole-4-carboxylic acid hydrazide Schiff base derivatives using Polarizable Continuum Model in order to account for water solvation effects are presented. The compounds studied exhibit biological (immunosuppressing or immunostimulating) activity, measured experimentally in various assays. The quantum chemical DFT calculations are used to obtain electronic descriptors of molecular structure. These descriptors, together with other physicochemical parameters, are used to derive quantitative relationships between the structure and the biological activity.
Rocznik
Strony
1255--1262
Opis fizyczny
Bibliogr. 9 poz., rys.
Twórcy
autor
  • University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
autor
  • University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
autor
  • University of Medicine, Faculty of Pharmacy, Department of Organic Chemistry, 9 Grodzka, 50-137 Wroclaw
autor
  • University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
  • Institute ofImmunology and Experimental Therapy, Polish Academy of Sciences, Department of Experimental Therapy, 12 Weigla, 53-114 Wroclaw, Poland
  • University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
autor
  • University of Wrocław, Department of Chemistry, 14 F. Joliot-Curie, 50-383 Wrocław, Poland
Bibliografia
  • 1. Ryng S., Zimecki M., Fedorowicz A. and Jezierska A., Arch. Pharm. Pharm. Med. Chem 334 71 (2001). 
  • 2. Parr R.G. and Yang W., "Density-functional theory of atoms and molecules", Oxford Univ. Press: Oxford, (1989).
  • 3. Fortunelli A. and Tomasi J., Chem. Phys. Lal., 231,34 (1994).
  • 4. Gaussian 98 (Revision A.9), M.J. Frisch, G.W. Trucks, H3. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, JA. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strata, O. Farkas,J. Tomasi, V. Barone, M. Cossi,R., Canuni, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford,J. Ochtetski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D. J. C. Malick, A.D. Rabuck, K. Raghayachari, J.B. Foresman,J. Ciosłowski,J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi. R. Gomperts,R. L. Manta, D.J. Fox,T. Keith, M. A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M. W. Gili, B.G. Johnson, W. Chen, M. W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J. A. Pople, Gaussian, Inc., PittsburghPA,1998
  • 5. Bester B.H., Merz K.M. Ji and Kolltnan P.A., J Comp. Chem., 11,431 (1990).
  • 6. PC Spartan Plus, Wavefimction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, California, 92612 USA.
  • 7. Dewar M. and Thiel W., J. Am. Chem. Soc., 99,4499 (1977).
  • 8. Rekker R.F., ter Laak A.M. and Mannhold R., Quant. Struct. Act. Relat., 12,152 (1993).
  • 9. Becke A.D., J. Chem. Phys., 98, 5648 (1993).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ1-0023-0040
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