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<p>In this study, thiophene carboxamide derivatives were synthesized and structurally confirmed using NMR, FT-IR, UV–visible, and ESI–MS techniques. Their anti-inflammatory and anti-diabetic activities were assessed through in vitro assays, while molecular docking was used to evaluate interactions with key enzymes (1-HNY, 1-PGG, and 4-COX). Additionally, DFT calculations provided insights into electronic structure, molecular electrostatic potential, and reactivity patterns. The compounds showed significant inhibition in biological assays, correlating well with binding affinities and charge distribution analyses. Structure–activity relationships were supported by frontier molecular orbital analysis, highlighting the influence of electron-donating and withdrawing substituents. The integration of experimental and computational analyses highlights these derivatives as promising candidates for therapeutic development.</p>

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Integrated experimental and in silico studies on thiophene carboxamide derivatives: synthesis, characterization, and biological evaluation

  • 期刊论文

  • 发表日期：

    2025年7月15日

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  • P. Madhu,
  • K. Jayamoorthy,
  • Rajendran Sribalan,
  • Ramasamy Santhosh Kumar

摘要

In this study, thiophene carboxamide derivatives were synthesized and structurally confirmed using NMR, FT-IR, UV–visible, and ESI–MS techniques. Their anti-inflammatory and anti-diabetic activities were assessed through in vitro assays, while molecular docking was used to evaluate interactions with key enzymes (1-HNY, 1-PGG, and 4-COX). Additionally, DFT calculations provided insights into electronic structure, molecular electrostatic potential, and reactivity patterns. The compounds showed significant inhibition in biological assays, correlating well with binding affinities and charge distribution analyses. Structure–activity relationships were supported by frontier molecular orbital analysis, highlighting the influence of electron-donating and withdrawing substituents. The integration of experimental and computational analyses highlights these derivatives as promising candidates for therapeutic development.