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September 18, 2026Polycyclic aromatic compoundsOpen Access

Synthesis, Biological Evaluation, Molecular Docking, and Dynamics, DFT Studies of Amide-functionalized 1,2,3-Triazole-Acridone Conjugates

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Authors

KLKrishna V. LathiMBMininath K. BhalmodeMLMachhindra K. Lande

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Overview

Preclinical in vitro study demonstrates potent anti-inflammatory and antioxidant activity for novel triazole-acridone conjugates, highlighting compound 8k as a promising dual-action therapeutic lead.

Key Points

  • To design, synthesize, and evaluate a series of amide-functionalized 1,2,3-triazole-acridone conjugates for anti-inflammatory, antioxidant, and antitubercular properties.
  • Synthesized a focused library of amide-functionalized 1,2,3-triazole-acridone conjugates (8a–n) using a click chemistry approach.
  • Screened the library in vitro for anti-inflammatory, antioxidant, and antitubercular bioactivities.
  • Conducted molecular docking, density functional theory calculations, and molecular dynamics simulations to evaluate binding stability and electronic properties.
  • Conjugates 8a, 8b, 8f, 8i, and 8k exhibited significant in vitro anti-inflammatory activity, with 8a and 8k demonstrating the strongest antioxidant efficacy.
  • None of the synthesized conjugates displayed appreciable antitubercular activity.
  • Molecular docking and dynamics simulations confirmed favorable interactions and stable binding of conjugate 8k within the target binding site.

Cite This Study

Lathi et al. (2026) studied this question.

synapsesocial.com/papers/6aad0afede0393d728b8940fhttps://doi.org/10.1080/10406638.2026.2729267
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