Development of Quantitative Structure-Activity Relationship for a Set of Carbonic Anhydrase Inhibitors: Use of Quantum and Chemical Descriptors

2006 ◽  
Vol 3 (9) ◽  
pp. 622-635 ◽  
Author(s):  
Padmakar Khadikar ◽  
Omar Deeb ◽  
Amal Jaber ◽  
Jyoti Singh ◽  
Vijay Agrawal ◽  
...  
Keyword(s):  
Carbonic Anhydrase ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Carbonic Anhydrase Inhibitors ◽  
Structure Activity ◽  
Chemical Descriptors

scholarly journals QUANTUM CHEMICAL STUDY FOR THE TOXICITY PREDICTION OF SULFONAMIDE ANTIBIOTICS WITH QUANTITATIVE STRUCTURE – ACTIVITY RELATIONSHIP

2020 ◽  
Vol 51 (1) ◽  
pp. 7-13
Author(s):  
S. Aydogdu ◽  
Arzu Hatipoglu
Keyword(s):  
Correlation Coefficient ◽  
Quantum Chemical ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Quantum Chemical Descriptors ◽  
Structure Activity ◽  
Qsar Models ◽  
Chemical Descriptors

Sulfonamides are one of the most important classes of chemicals found in the aquatic environment as a pollutant due to excessive consumption. The DFT- B3LYP method with the basis set 6-311++G (d,p) was employed to calculate various quantum chemical descriptors of sulfonamide molecules. A quantitative structure activity relationship (QSAR) study was performed for the toxicity value LD50 of sulfonamides with their quantum chemical descriptors by multi linear regression. The QSAR models were validated by internally and externally. The best multilinear equation with correlation coefficient, R and the cross-validation leave-one-out correlation coefficient, Q2 values were 0.9528 ,0.8556 respectively The results show that the QSAR models have both favourable estimation stability and good prediction power.

Sign in / Sign up

Export Citation Format

Share Document