0% Complete
صفحه اصلی
/
بیست و نهمین کنفرانس شیمی آلی ایران
Novel in sillico designed inhibitor for BTK enzyme and B-cell lymphoma treatment by natural fragments
نویسندگان :
Aliasghar Behzadi ( دانشگاه صنعتی شریف ) , Alireza Fattahi ( دانشگاه صنعتی شریف )
کلید واژه ها :
Computational organic chemistry،Anti-cancer،Bioorganic chemistry،Drug design
چکیده مقاله :
Bruton’s tyrosine kinase has been one the most challenging enzymes to inhibit and singerly recognized target to prevent B cell lymphoma. In this work we have successfully designed a novel potential inhibitor by using computational methods based on molecular dynamic, Quantum mechanics and molecular mechanics, which bears two significant predominance over previous inhibitors: 1) natural based fragments namely amino acids and Cytosine, inspiring less side effects and more acceptance pharmacokinetically and lower production cost as well, 2) more promising inhibition activity by the outcomes obtained from comparison such as reasonably more negative free energy of binding and physical parameters of protein, including radius of gyration, RMSD and RMSF. Altogether a potential innovative non-covalent inhibitor that is safer, with less complex organic skeleton is presented
لیست مقالات این رویداد
ثمین همایش، سامانه مدیریت کنفرانس ها و جشنواره ها
