Studies on Structure-Activity Relationships of Prostacyclin Analogs Based on Molecular Mechanics and Molecular Orbital Methods(Medicinal Chemistry,Chemical)

概要

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Some analogs of isocarbacyclin were found to be potent inhibitors of platelet aggregation. Molecular mechanics and molecular orbital calculations on model compounds of prostacyclin and isocarbacyclin analogs were undertaken in an attempt to elucidate structure-activity relationships. It was found that the net atomic charges of the π-electron systems could be correlated with the platelet aggregation-inhibitory potency. The π-electron systems are considered to play an essential role directly in binding with the receptor by electronic interaction and a significant role indirectly in regulating the orientation of the α-chain.
社団法人日本薬学会の論文
1987-11-25