泉州师范学院学报
泉州師範學院學報
천주사범학원학보
Journal of Quanzhou Normal College
2008年
2期
63~66
,共null页
吴洪 许锦泉 谢少齐 黄旭方
吳洪 許錦泉 謝少齊 黃旭方
오홍 허금천 사소제 황욱방
紫杉醇 量子化学 电子结构 构效关系
紫杉醇 量子化學 電子結構 構效關繫
자삼순 양자화학 전자결구 구효관계
paclitaxel quantum chemistry; electronic structure; activity-structural relationship
采用量子化学方法，在DFT／B3LYP／6-31G^＊基组水平上对抗癌药物紫杉醇衍生物进行几何构型优化和电子结构计算，并根据计算结果分析了紫杉醇衍生物的抗癌活性与电子结构的构效关系．结果表明：紫杉醇衍生物的抗癌活性与最低空轨道能量和最高占据轨道能量的差值△E、C2，的电荷密度和C13的电荷密度有显著相关性．
採用量子化學方法，在DFT／B3LYP／6-31G^＊基組水平上對抗癌藥物紫杉醇衍生物進行幾何構型優化和電子結構計算，併根據計算結果分析瞭紫杉醇衍生物的抗癌活性與電子結構的構效關繫．結果錶明：紫杉醇衍生物的抗癌活性與最低空軌道能量和最高佔據軌道能量的差值△E、C2，的電荷密度和C13的電荷密度有顯著相關性．
채용양자화학방법，재DFT／B3LYP／6-31G^＊기조수평상대항암약물자삼순연생물진행궤하구형우화화전자결구계산，병근거계산결과분석료자삼순연생물적항암활성여전자결구적구효관계．결과표명：자삼순연생물적항암활성여최저공궤도능량화최고점거궤도능량적차치△E、C2，적전하밀도화C13적전하밀도유현저상관성．
Geometry optimization and electronic structure of anticancer drug paclitaxel derivatives were calculated by using quantum chemical method DFT/B3LYP at the 6-31G^＊ basis set level, and based on calculated results the relationship between their electronic structures and anticancer activities has been analyzed. The results indicate that the anticancer activities of paclitaxel derivatives have obvious relativity with the energy gaps of HOMO-LUMO and the charge densities on atoms C2, and C13.
