Multistructure 3D-QSAR Studies on a Series of Conformationally Constrained Butyrophenones Docked into a New Homology Model of the 5-HT2AReceptor

2007 ◽  
Vol 50 (14) ◽  
pp. 3242-3255 ◽  
Author(s):  
Cristina Dezi ◽  
José Brea ◽  
Mario Alvarado ◽  
Enrique Raviña ◽  
Christian F. Masaguer ◽  
...  
Keyword(s):  
3D Qsar ◽  
Homology Model ◽  
Conformationally Constrained ◽  
Qsar Studies

scholarly journals Structural investigations of CXCR2 receptor antagonists by CoMFA, CoMSIA and flexible docking studies

2012 ◽  
Vol 62 (3) ◽  
pp. 287-304 ◽  
Author(s):  
Shravan Kumar Gunda ◽  
Rohith Kumar Anugolu ◽  
Sri Ramya Tata ◽  
Saikh Mahmood
Keyword(s):  
Standard Error ◽  
Three Dimensional ◽  
3D Qsar ◽  
Homology Model ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Structural Investigations ◽  
Qsar Analysis ◽  
Qsar Studies

= Three-dimensional quantitative structure activity relationship (3D QSAR) analysis was carried out on a et of 56 N,N’-diarylsquaramides, N,N’-diarylureas and diaminocyclobutenediones in order to understand their antagonistic activities against CXCR2. The studies included comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Models with good predictive abilities were generated with CoMFA q2 0.709, r2 (non-cross-validated square of correlation coefficient) = 0.951, F value = 139.903, r2 bs = 0.978 with five components, standard error of estimate = 0.144 and the CoMSIA q2 = 0.592, r2 = 0.955, F value = 122.399, r2 bs = 0.973 with six components, standard error of estimate = 0.141. In addition, a homology model of CXCR2 was used for docking based alignment of the compounds. The most active compound then served as a template for alignment of the remaining structures. Further, mapping of contours onto the active site validated each other in terms of residues involved with reference to the respective contours. This integrated molecular docking based alignment followed by 3D QSAR studies provided a further insight to support the structure-based design of CXCR2 antagonistic agents with improved activity profiles. Furthermore, in silico screening was adapted to the QSAR model in order to predict the structures of new, potentially active compounds.

3D-QSAR Studies on a Series of Inhibitors Docked into a New Homology Model of the DNA-PK Receptor

2009 ◽  
Vol 15 (32) ◽  
pp. 3796-3825 ◽  
Author(s):  
Ran Cao ◽  
Huahui Zeng ◽  
Huabei Zhang
Keyword(s):  
3D Qsar ◽  
Homology Model ◽  
Qsar Studies

Homology Model-Guided 3D-QSAR Studies of HIV-1 Integrase Inhibitors

2012 ◽  
Vol 52 (2) ◽  
pp. 515-544 ◽  
Author(s):  
Horrick Sharma ◽  
Xiaolin Cheng ◽  
John K. Buolamwini
Keyword(s):  
3D Qsar ◽  
Homology Model ◽  
Integrase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

3D-QSAR studies on pyrimidine analogues as cyclin-dependent kinase 1 inhibitors

2012 ◽  
Vol 29 (5) ◽  
pp. 438-443
Author(s):  
Hai-bin LUO ◽  
Guo-wen CHEN ◽  
Yong-xian SHAO ◽  
Zhe LI ◽  
Ming LIU ◽  
...  
Keyword(s):  
3D Qsar ◽  
Cyclin Dependent Kinase ◽  
Qsar Studies ◽  
Pyrimidine Analogues

3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment

2017 ◽  
Vol 14 (7) ◽  
Author(s):  
Chunqi Hu ◽  
Liang Hong ◽  
Jun Li ◽  
Wenting Du
Keyword(s):  
3D Qsar ◽  
Qsar Studies

3D QSAR Studies of Tricyclic Compounds as Porcupine Inhibitors for Wnt Pathway Inhibitory Activity

2018 ◽  
Vol 15 (7) ◽  
pp. 721-732
Author(s):  
Liqiang Meng ◽  
Liqian Sun ◽  
Chaoqun Yan ◽  
Dongxiao Cui ◽  
Jingrun Chen ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Wnt Pathway ◽  
3D Qsar ◽  
Qsar Studies ◽  
Tricyclic Compounds

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

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