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Title: QSAR of matrix metalloproteinase inhibitor (S)-3-methyl-2-(substituted biphenyl- 4-sulfonylamino) butyric acids using principal component factor analysis
Authors: Roy, Kunal
Issue Date: Aug-2001
Publisher: NISCAIR-CSIR, India
Abstract: Quantitative structure-activity relationship studies of matrix metalloproteinase inhibitor (S)-3-methyl-2-(substituted biphenyl-4-sulfonylamino)butyric acids have been performed to explore the contribution pattern of phenyl ring substituents on the activities. Principal component factor analysis was used as the preprocessing step to identify the important molecular parameters (physicochemical and structural variables) describing the activities against different metalloproteinases (pC1,pC2, pC3, pC7, pC9 and pC13) and to remove collinearities from the equations. The study reveals that volume of 4' substituent s on the biphenyl moiety has positive contribution to the activities like pC2, pC9 and pC13. This suggests possibility of dispersion interactions with the receptor in these cases. High electronic influence (either withdrawl or donation) of 4'-substituents on the phenyl ring has negative impact on pC1, pC2, pC9 and pC13. For pC1 and pC9, the presence of 4'-methoxy or 4'-methyl group is favoured. For pC3 and pC7, a 4' substituent, except amino, contributes to the activity. Further, volume of meta (3') substituent on the phenyl ring or mere presence of meta substituent has negative impact on all the activities except pC9. Quantitative activity-activity relations among the activities have also been explored.
Page(s): 688-697
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.40B(08) [August 2001]

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