Document Details

Document Type : Article In Journal 
Document Title :
A QSAR study for 2-(4-aminophenyl)benzothiazoles: Using DFT optimisation of geometry of molecules
A QSAR study for 2-(4-aminophenyl)benzothiazoles: Using DFT optimisation of geometry of molecules
 
Subject : Chemistry 
Document Language : English 
Abstract : Quantitative structure-activity relationships (QSARs) have been established for two sets of antitumour drugs 2-(4-aminophenyl)benzothiazoles (APBT). Constitutional, geometrical, topological, electronic descriptors (computed at the B3LYP/6-31G** level) and some empirical descriptors related to the hypophilicity were computed and analysed. Multiple regression analysis led to a set of equations that reflected the weight of each of the studied descriptors. The most relevant of these descriptors were grouped, and a new multiple regressions analysis was carried out and we arrived at the final QSAR models. A validation set of 11 APBT were selected, and their activities were computed using the proposed QSAR model. The correlation between the predicted and observed activities was excellent. The resulting best models exhibited good q2 and r2 values up to 0.867 and 0.954. 
ISSN : 0892-7022 
Journal Name : Molecular Simulation 
Volume : 37 
Issue Number : 1 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Saturday, June 16, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Rifaat HilalHilal, Rifaat ResearcherDoctorate 
شعبان علي كامل الربعيElroby, Shabaan Ali KamelResearcherDoctorateskamel@kau.edu.sa

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