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
تعداد صفحه
2
كليدواژه
Benzoxazepine derivatives , Density functional theory , Phosphoinositide , 3 , kinase delta (PI3Kδ) , Quantum theory of atoms in molecules (QTAIM)
سال انتشار
1400
عنوان كنفرانس
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
زبان مدرك
انگليسي
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.
كشور
ايران
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