1403/01/10
محمد حسین فاطمی

محمد حسین فاطمی

مرتبه علمی: استاد
ارکید:
تحصیلات: دکترای تخصصی
اسکاپوس:
دانشکده: دانشکده شیمی
نشانی:
تلفن: 01135342931

مشخصات پژوهش

عنوان
Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV- 1 protease inhibitors
نوع پژوهش
JournalPaper
کلیدواژه‌ها
CoMFA, HIV-1 protease inhibitors, HQSAR, indirect alignment, topomer CoMFA
سال
2017
مجله Chemical Biology & Drug Design
شناسه DOI
پژوهشگران Afsaneh Heidari ، Mohammad Hossein Fatemi

چکیده

Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR as three efficient methods of QSAR have been performed on 40 newly synthesized inhibitors against HIV- 1 protease. Molecular alignment was performed by aid of crystallographic structure of template inhibitor (indirect alignment) and also by the molecular mechanic (MM)- minimized structure. Both alignment methods produced satisfactory statistics for training set, but indirect alignment had more predictive power. Generated counter maps, especially by topomer CoMFA, give comprehensive information about structural features affecting the inhibitory activities of studied chemicals. Based on the obtained information, some new inhibitors were suggested.