Journal Title
Title of Journal: J IRAN CHEM SOC
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Abbravation: Journal of the Iranian Chemical Society
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Publisher
Springer Berlin Heidelberg
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Authors: Bakhtyar Sepehri Zeinabe Hassanzadeh Raouf Ghavami
Publish Date: 2016/04/27
Volume: 13, Issue: 8, Pages: 1525-1537
Abstract
In the present study we mainly focused on new synthesized 17diazacarbazole derivatives 44 active molecules as Chk1 inhibitors to build 3DQSAR model Comparative molecular field analysis CoMFA model with three principal components was developed The relative contributions in building of CoMFA model were 6441 for steric field and 3559 for electrostatic field R 2 values for training and test sets of CoMFA model were 08724 and 07818 respectively and squared correlation coefficient for leaveoneout crossvalidation test q 2 was 06753 To improve the predictive power a new 3DQSAR model was developed by using radial basis function network RBFN and score of CoMFA interactions energy values as input variables Scores 1 2 and 3 were used as input variables and a RBFN model with seven centers and spread value equal to 95 was developed to create a nonlinear 3DQSAR model R 2 values for training and test sets were 09613 and 08564 and q 2 for leaveoneout crossvalidation test was 09258 Docking of all molecules to 3DX ligand binding site of Chk1 receptor indicated six interactions as pharmacological interactions between compounds and binding site of receptors These pharmacological interactions were hydrogen bonding with LEU15 and GLU85 in main chain and four van der Waals interactions with LEU15 VAL23 TYR86 and LEU137 in side chain CoMFA contour plots were used to design new inhibitors and inhibitory activity of each compound was predicted by using CoMFA and RBFN models
Keywords:
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