取代雌二醇与雌激素受体ER结合活性的量子化学研究.pdfVIP

华南师范大学学报 ( 自然科学版) 2004 年5 月 JOURNAL OF SOUTH CHINA NORMAL UNIVERSITY 2004 年第2 期 May 2004 ( NATURAL SCIENCE EDITION) No.2, 2004 1000- 5463(2004) 02- 0104- 06: 16ER 王炳锋, 许 旋, 曾宪栋, 王炳灿 ( , 510631) :(HF/ STO- 3G) 25 16, (Relative inding Affinities) , :( 1) A 3- OH 17- OH ; (2) 17- OH3- OH ; ( 3) 16 17- OH . , , ; ( 4) 16 17- OH . : 16; ; :O625 :A QUANTUM CHEMISTRY STUDY ON THE RELATIVE BINDING AFFINITIES OF 16- SUBSTITUTED ESTRADIOL DERIVATIVES WANG ing- feng,XU Xuan,ZENG Xian- dong,WANG ing- can ( Department of Chemistry, South China Normal University, Guangzhou 510631, China) Abstract: A series of 16- substituted estradiol derivatives were investigated by using ab initio (HF/ STO- 3G) method. A Quantitative Structure- Activity Relationship(QSAR) model of 16 - substituted derivatives was developed. The conclusions show as follows. ( 1)FMOs mainly lo cate in the center of the Relative inding Affinity (R A) for estradiol derivatives ring A, 3- OH and 17- OH, and the hydrogen bond between 16- substituent and 17- OH will decreases the R A, which support the view that 17- OH and 3- OH bind to the receptor with hydrogen bond. (2)The 16- substitutents can cause steric hindrancewhich increasewith the molecular volume, and decrease the R As of estradiol derivatives. Ke words: 16- substituted estradiol derivatives; Quantitative Structure- Activity Relation ship; Ab initio , 30 - - : 2003 03 06 : (1978- ) , , , 2001; ( 1964- ) , , , , : . 第2期 王炳锋等: 16取代雌二醇与雌激素受体ER 结合 性的量子化学研究 105