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When given to the human body, different substances and products might present varying health hazards. Concerns regarding toxicity have caused fewer new medicines to access the market throughout the years via the conventional drug development path. The choice of lead compounds and ADMET research depends much on the use of in silico toxicity prediction techniques as ethics, time, money, and other resources often limit in vitro and in vivo approaches. In this regard, we propose a variety of toxicity tools that use structural and physicochemical-based characteristics in the form of molecular descriptors and fingerprints to assess the carcinogenicity of five distinct imidazo[1,2,a]pyridine ligands, including Protox-3, VenomPred, PkCSm, etc. According to the results of the in silico toxicity tool, ligand-1 (IP-1) has a low likelihood of carcinogenicity (0.56%) and excellent accuracy (67.38%) when compared to other ligands. As a consequence, it can be the first choice for medication development in the treatment of cancer.

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Carcinogenic Assessment of Novel Imidazo[1,2,a]pyridine Ligands Using in Silico Molecular Toxicity Prediction Tool

  • 会议论文

  • 发表日期：

    2026年

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  • Anjali Mahavar,
  • Atul Patel,
  • Ashish Patel

摘要

When given to the human body, different substances and products might present varying health hazards. Concerns regarding toxicity have caused fewer new medicines to access the market throughout the years via the conventional drug development path. The choice of lead compounds and ADMET research depends much on the use of in silico toxicity prediction techniques as ethics, time, money, and other resources often limit in vitro and in vivo approaches. In this regard, we propose a variety of toxicity tools that use structural and physicochemical-based characteristics in the form of molecular descriptors and fingerprints to assess the carcinogenicity of five distinct imidazo[1,2,a]pyridine ligands, including Protox-3, VenomPred, PkCSm, etc. According to the results of the in silico toxicity tool, ligand-1 (IP-1) has a low likelihood of carcinogenicity (0.56%) and excellent accuracy (67.38%) when compared to other ligands. As a consequence, it can be the first choice for medication development in the treatment of cancer.