当前位置: X-MOL 学术Comput. Theor. Chem. › 论文详情
Investigation of conformational structures of gemcitabine and its 2‘, 2’-difluoro 2’-deoxy derivatives: A computational study
Computational and Theoretical Chemistry ( IF 1.605 ) Pub Date : 2020-01-27 , DOI: 10.1016/j.comptc.2020.112727
Maryam Malekzadeh; Emarn Heshmati; Farideh Badalkhani-Khamseh; Seyed Ali Nojoumi

This study investigates the electronic structure of natural DNA nucleosides and their 2’-difoluoro analogues to assess the possible substitution effects of two hydrogen atoms with fluorine ones in the positions of sugar moiety. Gemcitabine representing an analogue with specific features was utilized in this study. To conduct proper calculations, DFT method at the B3LYP/6-31+G* level was accordingly used. In terms of conformational characteristics of gemcitabine and other analogues, full geometry optimizations, atomic charges, dipole moments, NBO, and HOMO & LUMO were duly made. PROSIT was also used to calculate the pseudorotational parameters of gemcitabine and the DNA analogues .The outcome proved that all the 2-difoluoro DNA nucleosides have slight differences in geometrical parameters with natural nucleosides.

更新日期:2020-01-27

 

全部期刊列表>>
欢迎访问IOP中国网站
自然职场线上招聘会
GIANT
产业、创新与基础设施
自然科研线上培训服务
材料学研究精选
胸腔和胸部成像专题
屿渡论文,编辑服务
何川
苏昭铭
陈刚
姜涛
李闯创
李刚
北大
跟Nature、Science文章学绘图
隐藏1h前已浏览文章
中洪博元
课题组网站
新版X-MOL期刊搜索和高级搜索功能介绍
ACS材料视界
x-mol收录
上海纽约大学
张健
陈芬儿
厦门大学
李祥
吉林大学
卓春祥
张昊
杨中悦
试剂库存
天合科研
down
wechat
bug