کنگره بین المللی زیست فناوری گیاهان دارویی و قارچ های کوهی

صفحه اصلی / سومین کنگره بین المللی و چهارمین همایش ملی زیست فناوری گیاهان دارویی و قارچ های کوهی

Title: Identification of promising candidates from natural bioactive compounds for TNF-a inhibition using in silico methods

نویسندگان :

Mehri Khoramian¹ Soodeh Mahdian² Fereshteh Chitsazian³ Maryam Shahhoseini⁴

1- دانشگاه علم و فرهنگ تهران 2- پژوهشکده رویان 3- پژوهشکده رویان 4- پژوهشکده رویان

کلمات کلیدی :

,In Silico Methods, Effective Plants Compounds ,Drug disign ,TNF-a ,Endometriosis

چکیده :

Title: Identification of promising candidates from natural bioactive compounds for TNF-a inhibition using in silico methods Mehri Khoramian, Soodeh Mahdian, Fereshteh Chitsazian, Maryam Shahhoseini The aim of this study was to identify bioactive compounds to inhibit TNF-a using in silico methods. Virtual screening was performed between TNF-a structure and the bioactive compounds by PYRX. Finally, complexes related to the bioactive compounds having the best binding free energy were built and then the number of hydrogen bonds were analyzed using Molegro Virtual Docker. In this study, based on examining the binding free energy and the number of hydrogen bonds we found that 7 compounds (out of 51 bioactive compounds) to possess binding free energy of less than -9 kcal/mol which create the best binding with . For further studies, we suggest the investigation of efficiency of these compounds in containment of TNF-a with other in silico and in vitro methods.