Gordge P C, Evans A T, Ryves W J, Sharma P, Hassan N M, Aitken A, Evans F J
Department of Pharmacognosy, School of Pharmacy, University of London, UK.
Cancer Lett. 1993 Sep 30;73(2-3):77-84. doi: 10.1016/0304-3835(93)90248-8.
The lowest energy conformer of seventeen diterpenes, representing five different phorbol and daphnane diterpene nuclei, has been generated. TPA possessed the highest minimum free energy of these compounds; all other compounds possessed a lower minimum free energy. Compounds based on the resiniferonol nucleus possessed the lowest minimum free energy (9.4-16.6% of that of TPA). The molecular co-ordinates of the non-promoting but potent irritant resiniferatoxin (Rx) are also reported. These studies may be important in elucidation of the biochemical mechanisms of action of diterpene esters, including an understanding of the interactions of diterpene esters with the phorbol ester binding domain of the protein kinase C isoform family.
已生成了代表五种不同佛波醇和瑞香烷二萜核的17种二萜的最低能量构象异构体。佛波酯（TPA）在这些化合物中具有最高的最低自由能；所有其他化合物具有较低的最低自由能。基于树脂大戟醇核的化合物具有最低的最低自由能（为TPA的9.4 - 16.6%）。还报道了无促癌作用但有强刺激性的树脂毒素（Rx）的分子坐标。这些研究对于阐明二萜酯的生化作用机制可能很重要，包括了解二萜酯与蛋白激酶C同工型家族的佛波酯结合域之间的相互作用。
