Volume 17, Issue 40, July - December, 2023

Molecular descriptors in quantitative relationship with herbicidal activity of novel derivatives of 6-(5-arylsubstituted- 1-pyrazolyl)-2- picolinic acid

Nidhi Shekhawat^1♦, Prithvi Singh²

¹Department of Zoology, Vedanta Post-Graduate Girls’ College, Reengus-332 404, Rajasthan, India
²Ex-Senior Lecturer, SK Government College, Sikar-332 001 & Ex- Emeritus Research Fellow, UGC, New Delhi

^♦Corresponding author
Department of Zoology, Vedanta Post-Graduate Girls’ College, Reengus-332 404, Rajasthan India

ABSTRACT

The performed research focused on analyzing the herbicidal properties of several new analogs of 6-(5-aryl-substituted-1-pyrazolyl)-2-picolinic acid using three different methods, namely partial least squares, PLS analysis, the combinatorial protocol in multiple linear regression, CP-MLR and the non-parametric Fujita- Ban, FB technique. The FB method employs the principle of additivity, which suggests that substituents contribute to the activity of the parent molecule. The study investigated the impact of different substituents, positioned in various ways, on the activity of the analogs. The most active compound in the series exhibited a pattern of substituents exhibiting positive contribution relative to the parent molecule. The CP-MLR technique employs statistically derived quantitative structure-activity relationship, QSAR models to elucidate the herbicidal action of congeners. In this procedure, three-dimensional descriptors such as asphericity, ASP, the second component accessibility directional WHIM index weighted by atomic masses, E2m, and the maximum autocorrelation of lag 2 weighted by atomic masses, R2m+ were identified as the most important. Furthermore, external validation of the models was performed using data generated from the test-set, and the models demonstrated their capacity for forecasting through applicability domain, AD study. These findings can be helpful in identifying potential analogs of the series. The dominance of the descriptors discovered by the CP-MLR investigation was corroborated by PLS analysis, and the computed activity values were shown to agree with observed ones using the FB, CP-MLR, and the PLS analyses.

Keywords: QSAR study, Molecular 3D-descriptors, Herbicidal activity, Derivatives of 6-(5-aryl-substituted-1-pyrazolyl)-2-picolinic acid

Drug Discovery, 2023, 17(40), e34dd1959

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DOI: https://doi.org/10.54905/disssi.v17i40.e34dd1959

Published: 18 November 2023