شماره ركورد كنفرانس :
5328
عنوان مقاله :
Theoretical Aspects of Bonds in the Complexes Benzoxapine Derivatives with Phosphoinositide -3- kinase delta
پديدآورندگان :
Baravardi Samira samira.baravardii@gmail.com Shahid Bahonar University of Kerman, Kerman, Iran , Dehestani Maryam dehestani@uk.ac.ir Shahid Bahonar University of Kerman, Kerman, Iran , Zeidabadinejadc Leila lzeidabadi@yahoo.com Shahid Bahonar University of Kerman, Kerman, Iran
كليدواژه :
Benzoxazepine derivatives , Density functional theory , Phosphoinositide , 3 , kinase delta (PI3Kδ) , Quantum theory of atoms in molecules (QTAIM)
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
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.
