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2000
Volume 31, Issue 26
  • ISSN: 1381-6128
  • E-ISSN: 1873-4286

Abstract

Background

The well-known histamine H receptor antagonists are based on an imidazole scaffold. However, the interaction between hepatic CYP450 and imidazole-based drugs leads to some side effects, such as low potential, physicochemical problems, . Therefore, another category of chemical class, benzimidazolone has been explored as an antihistaminic H agent.

Objectives

In this study, the histamine H binding affinity of benzimidazolone derivatives has been quantitatively investigated using Dragon descriptors.

Methods

The models were developed from statistically corroborated quantitative structure-activity relationship (QSAR) models that delivered rationales for the description of the binding affinity of benzimidazolone-based derivatives. In addition, the identified descriptors through CP-MLR analysis for the histamine H binding affinity highlighted the role of symmetry, atomic mass, information content, electrostaticity, rings in the structures, number of chlorine atoms (nCL), and average valence connectivity index chi-3 (X3Av).

Results

The PLS assessment validated the power of CP-MLR-identified descriptors. The applicability domain suggested that the model fulfills the superior feature parameters with good fit and predictive power.

Conclusion

All the compounds were found to be within the applicability domain of the recommended models.

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2025-10-22

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CP-MLR/PLS-guided Quantitative Structure-activity Relationship Study on the Derivatives of Benzimidazolone as H3-Antihistaminic Agents
Curr. Pharm. Des. 31, 2117 (2025); https://doi.org/10.2174/0113816128330939250313060926
/content/journals/cpd/10.2174/0113816128330939250313060926
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  • Article Type:     Research Article
Keyword(s): benzimidazolone derivatives; combinatorial protocol in multiple linear regression (CP-MLR) analysis; G-protein coupled receptor; histamine H3-receptor; partial least square (PLS); Quantitative Structure-activity Relationship (QSAR)

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