Common binding requirements of PPAR-α/δ/γ pan agonists: quantitative structure–activity relationship analysis of indanylacetic acid derivatives carrying 4-thiazolyl-phenoxy tail group

Paliwal, Sarvesh; Yadav, Divya; Yadav, Rakesh; Kaushik, Vandana Dixit; Paliwal, Sunil

doi:10.1007/s00044-011-9599-z

Cited by 3 publications

(1 citation statement)

References 45 publications

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“…In addition to MLR, PLS was performed on the selected significant descriptors [25,26]. As there may be redundancy of information in the analysis of all the descriptors, the PLS analysis was performed after variable selection.…”

Section: Linear Regression Analysismentioning

confidence: 99%

Quantitative Structure Activity Relationship Studies of Topoisomerase I Inhibitors as Potent Antibreast Cancer Agents

Singh

Das

Pandey

et al. 2013

Journal of Chemistry

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Topoisomerase I (TOP I) is a valuable molecular target for the development of clinically used anticancer agents. Indenoisoquinolines have emerged as potent topoisomerase I inhibitors. So, with an aim to elucidate the important features responsible for their activity, QSAR studies on breast cancer cell line using stepwise multiple linear regressions, partial least square, and neural network were performed. The MLR and PLS models showed good correlation values of 2 = 0.932, 2 cv = 0.897, and 2 = 0.932, 2 cv = 0.913 respectively. The model revealed the importance of steric arrangement of functional groups and number of H bond acceptors. In addition to MLR and PLS, neural network architecture was also constructed using selected descriptors and the inhibitory activities in order to evaluate the mode of dependencies of biological activity on obtained descriptors.

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Section: Linear Regression Analysismentioning

confidence: 99%

Quantitative Structure Activity Relationship Studies of Topoisomerase I Inhibitors as Potent Antibreast Cancer Agents

Singh

Das

Pandey

et al. 2013

Journal of Chemistry

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Recent Advances in the Synthesis of Indanes and Indenes

Gabriele

Mancuso

Veltri

2016

Chemistry A European J

178

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Indanes and indenes are among the most important carbocycles. Many indane and indene derivatives have shown important pharmacological activities, and the indane and indene nuclei are structural motifs present in several natural products of biological relevance. In spite of their importance, only a few reviews on their preparation methods have appeared so far in the literature, the most recent ones being published about ten years ago. The present Review is aimed at filling this gap, presenting some of the most important and innovative approaches to indanes and indenes that have been published in the course of the last ten years (coverage: from 2005 to May, 2015).

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Multivariate Statistical 2D QSAR Analysis of Indenoisoquinoline-based Topoisomerase- I Inhibitors as Anti-lung Cancer Agents

Singh,

Mangla,

Javed

et al. 2023

ACAMC

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Background:: Indenoisoquinoline-based compounds have shown promise as topoisomerase-I inhibitors, presenting an attractive avenue for rational anticancer drug design. However, a detailed QSAR study on these derivatives has not been performed till date. Objective:: To study aimed to identify crucial molecular features and structural requirements for potent topoisomerase- 1 inhibition. objective: In order to characterize the molecular features and structural requirements, a complete 2D QSAR study was performed on a series of 49 indenoisoquinoline derivatives using TSAR3.3 software. Methods:: A comprehensive two-dimensional (2D) QSAR analysis was performed on a series of 49 indenoisoquinoline derivatives using TSAR3.3 software. A robust QSAR model based on a training set of 33 compounds was developed achieving favorable statistical values: r2=0.790, r2CV=0.722, f=36.461, and s=0.461. Validation was conducted using a test set of nine compounds, confirming the predictive capability of the model (r2=0.624). Additionally, artificial neural network (ANN) analysis was employed to further validate the significance of the derived descriptors. Results:: The optimized QSAR model revealed the importance of specific descriptors, including molecular volume, Verloop B2, and Weiner topological index, providing essential insights into effective topoisomerase-1 inhibition. We also obtained a robust partial least-square (PLS) analysis model with high predictive ability (r2=0.788, r2CV=0.743). The ANN results further reinforced the significance of the derived descriptors, with strong r2 values for both the training set (r2=0.798) and the test set (r2=0.669). Conclusion:: 2D QSAR analysis offers valuable molecular insights into indenoisoquinoline-based topoisomerase- I inhibitors, supporting their potential as anti-lung cancer agents. These findings contribute to the rational design of more effective derivatives, advancing the development of targeted therapies for lung cancer treatment. other: No any

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Common binding requirements of PPAR-α/δ/γ pan agonists: quantitative structure–activity relationship analysis of indanylacetic acid derivatives carrying 4-thiazolyl-phenoxy tail group

Cited by 3 publications

References 45 publications

Quantitative Structure Activity Relationship Studies of Topoisomerase I Inhibitors as Potent Antibreast Cancer Agents

Quantitative Structure Activity Relationship Studies of Topoisomerase I Inhibitors as Potent Antibreast Cancer Agents

Recent Advances in the Synthesis of Indanes and Indenes

Multivariate Statistical 2D QSAR Analysis of Indenoisoquinoline-based Topoisomerase- I Inhibitors as Anti-lung Cancer Agents

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