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CP-MLR/PLS directed structure-activity study in modeling of the aggrecanase-1 inhibitory activity of biphenylsulfonamides

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Title CP-MLR/PLS directed structure-activity study in modeling of the aggrecanase-1 inhibitory activity of biphenylsulfonamides
 
Creator Shekhawat, Nidhi
Singh, Prithvi
 
Subject Aggrecanase-1 inhibitors
Biphenylsulfonamides
Molecular descriptors
QSAR
ombinatorial protocol in multiple linear regression (CP-MLR) analysis
 
Description 315-324
The inhibition activity of biphenylsulfonamide derivatives on aggrecanase-1 has been determined through quantitative
analysis of molecular descriptors. The resulting models account for more than 83% of the variance in observed inhibition
activity and have been satisfactorily validated by test-set statistics. Molecular features such as mean square distance (MSD),
polarizability weighted lag-1 (GATS1p), and electronegativity weighted lag-5 (GATS5e) have been found to be crucial for
receptor site interaction, along with the presence of an H attached to CO (sp3) with no heteroatom X attached at next C (H-
046). Higher values of MSD, GATS5e, and H-046, coupled with lower values of GATS1p, improve the compound's activity
profile. The partial least-squares (PLS) study reveals a "single window" structure-activity model using the most significant
descriptors, with two optimum components explaining 84% of the variance in observed activity values. The applicability
domain (AD) study confirms the models' predictability, with all compounds except one outlier within the proposed model's
AD. The AD analysis has also identified as one structurally influential compound.
 
Date 2024-03-19T11:05:14Z
2024-03-19T11:05:14Z
2024-03
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63589
https://doi.org/10.56042/ijc.v63i3.6966
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(03) [March 2024]