Aggregation and Solvation of Steroid Molecules in Different Solvents

Autor:	Esa Muttonen, Matti Hotokka, Juha Päivärinta, Antti Poso
Rok vydání:	2002
Předmět:	Chemistry Solvation Ab initio General Chemistry Condensed Matter Physics Molecular dynamics Ab initio quantum chemistry methods Computational chemistry Molecule General Materials Science Physics::Chemical Physics Solvent effects Water binding Basis set
Zdroj:	Crystal Growth & Design. 2:121-126
ISSN:	1528-7505 1528-7483
DOI:	10.1021/cg010032d
Popis:	Ab initio quantum chemical studies at the Hartree−Fock (HF) level with the 6-31G** basis set and molecular dynamics calculations were performed on two pharmaceutical compounds, namely, the budesonide and beclomethasone dipropionate molecules. The possible water binding positions in the budesonide molecule were analyzed using the PM3 Hamiltonian, which gives fairly good geometries for budesonide−water complexes but underestimates dramatically the stabilization energies of the complexes as compared to Hartree−Fock calculations. The most stable complex according to our Hartree−Fock calculations is one where water is bound to the keto group. Its stabilization energy is −30.2 kJ/mol. In the molecular dynamics simulations, clear differences in aggregation of steroid molecules were observed in different solvents. The conformations of steroid molecules from molecular dynamics simulations differ from structures predicted from quantum chemical calculations showing the importance of evaluation of structure in differ...
Databáze:	OpenAIRE
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