Abstract
QSAR and QSTR studies for 4Ã?Â?,5- disubstituted 3-biphenylylacetic acid derivatives
Author(s): Santosh Vilaschand Gandhi, Kailash Gyanchand BotharaAryl acetic acids are widely used in the treatment of inflammation and associated with several drawbacks. QSAR approach has been useful in such cases, provide information regarding modifications required to optimize lead molecules. A series of 4’,5- disubstituted 3-biphenylylacetic acid derivatives were quantitatively analyzed using TSAR software. Multiple regression analysis was carried out to find out co-relation between physicochemical parameters and the anti-inflammatory activity (r = 0.838, r2 = 0.702, n=22,S=0.361,F= 14.17, r2 CV =0.538) aswell as toxicity(r=0.870, r2= 0.757, n=22 S= 0.113, F =29.696, r2 CV =0.716).The generatedQSARmodels revealed the importance of electronic and steric parameters. Electron withdrawing and less bulky groups at 4’and 5 positions were found important for enhancement of activity and less bulky groups and lower lipophilicity of substituents in a copmpound will give safer drugs.
