Wyniki wyszukiwania - BazTech

Ograniczanie wyników

1 Polish Journal of Chemistry

1 2002

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: PCM model

Sortuj według:

Ogranicz wyniki do:

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

Jezierska A., J. Panek J., Ryng S., Zimecki M., Fedorowicz A., Koll A.

Polish Journal of Chemistry

2002

Vol. 76 / nr 9

1255-1262

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.