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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 Type
Dr Grade
Email
Rifaat Hilal
Hilal, Rifaat
Researcher
Doctorate
شعبان علي كامل الربعي
Elroby, Shabaan Ali Kamel
Researcher
Doctorate
skamel@kau.edu.sa
Files
File Name
Type
Description
33605.pdf
pdf
Abstract
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