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KMID : 0369919950100010049
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Journal of Pharmaceutical Sciences (C.B.N.)
1995 Volume.10 No. 1 p.49 ~ p.60
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Conformational Analysis of Non-steroidal Antiinflammatory Drugs; Clindanac and Ketorolac
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Abstract
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Abstract
@EN conformational free energy calculations on two-steroidal natiinflammatory drugs(NSAIDs), clindanac and ketorolac, were carried out using an empirical function. The conformational energy of the unhydrated state was estimated first, and the
hydration
shell model was utilized to simulate the molecules in hydrated state. The X-ray crystallographic data were used as initial geometries of the molecules. In both of unhydrated and hydrated states, the feasible conformations were obtained from the
calculations of conformational energy, conformational entropy, and hydrational free energy by varying all the torsion angles of the molecules. From the results, it is known that conformational energy contributes more to the total free energy in
case of
clindanac, and conformational entropy contributes more to that in case of ketorolac. But, the hydration does not seem to affect seriously to conformational change. The carboxyl group seems to have the role as a site for intermolecular
interactions.
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KEYWORD
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