| Theoretical Aspects of Bonds in the Complexes Benzoxapine Derivatives with Phosphoinositide -3- kinase delta |
| کد مقاله : 1247-PHYCHEM23 |
| نویسندگان |
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مریم دهستانی *1، سمیرا برآوردی2، لیلا ذیدآبادی نژاد3 1بخش شیمی، دانشگاه شهید باهنر کرمان 2گروه شیمی، دانشکده علوم، دانشگاه شهید باهنر کرمان، کرمان، ایرن 3گروه شیمی، دانشگاه شهید باهنر کرمان |
| چکیده مقاله |
| The aim of this work is to theoretically study the interaction of benzoxazepine derivatives with amino acids arginine and tryptophan of Phosphoinositide -3- kinase delta (PI3Kδ) using 6-31G (d) / B3LYP theory level. In this study, two directions have been considered to investigate the formation of a complex between benzoxazepine derivatives and PI3Kδ, through different aryl groups connected to carbon atoms 8 and 9, the benzene rings form the benzoxazepine complex. QTAIM results showed that there were some hydrogen bond interactions between benzoxazepine derivatives and the active space PIK3δ. |
| کلیدواژه ها |
| Benzoxazepine derivatives; Density functional theory; Phosphoinositide-3-kinase delta (PI3Kδ); Quantum theory of atoms in molecules (QTAIM) |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |