The disposition of diphenhydramine and four of its analogues in rabbits and implication for structure-activity relationship studies in drug design

1982 ◽  
Vol 3 (3) ◽  
pp. 255-265 ◽  
Author(s):  
Rosalind Parry ◽  
R. T. Calvert
Keyword(s):  
Drug Design ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity

ChemInform Abstract: ARA-CYTIDINE ACYLATES, USE OF DRUG DESIGN PREDICTORS IN STRUCTURE-ACTIVITY RELATIONSHIP CORRELATION

1975 ◽  
Vol 6 (29) ◽  
pp. no-no
Author(s):  
W. J. WECHTER ◽  
M. A. JOHNSON ◽  
C. M. HALL ◽  
D. T. WARNER ◽  
A. E. BERGER ◽  
...  
Keyword(s):  
Drug Design ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity

scholarly journals In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening

2019 ◽  
Vol 9 (1) ◽  
pp. 84-92 ◽  
Author(s):  
Adib Ghaleb ◽  
Adnane Aouidate ◽  
Mohammed Bouachrine ◽  
Tahar Lakhlifi ◽  
Abdelouhid Sbai
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
In Silico ◽  
3D Qsar ◽  
Structure Activity Relationship ◽  
Aryl Halides ◽  
Activity Relationship ◽  
Computer Aided Drug Design ◽  
Structure Activity ◽  
Computer Aided

Purpose: In this review, a set of aryl halides analogs were identified as potent checkpoint kinase1 (Chk1) inhibitors through a series of computer-aided drug design processes, to develop modelswith good predictive ability, highlight the important interactions between the ligand and theChk1 receptor protein and determine properties of the new proposed drugs as Chk1 inhibitorsagents.Methods: Three-dimensional quantitative structure–activity relationship (3D-QSAR) modeling,molecular docking and absorption, distribution, metabolism, excretion and toxicity (ADMET)approaches are used to determine structure activity relationship and confirm the stableconformation on the receptor pocket.Results: The statistical analysis results of comparative -molecular field analysis (CoMFA) andcomparative molecular similarity indices analysis (CoMSIA) models that employed for a trainingset of 24 compounds gives reliable values of Q2 (0.70 and 0.94, respectively) and R2 (0.68 and0.96, respectively).Conclusion: Computer–aided drug design tools used to develop models that possess goodpredictive ability, and to determine the stability of the observed and predicted molecules in thereceptor pocket, also in silico of pharmacokinetic (ADMET) results shows good properties andbioavailability for these new proposed Chk1 inhibitors agents.

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