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Abstract <p>Thiosemicarbazone is a versatile structural motif exhibiting wide spectrum of bioactivity and hence plays a vital role as a valuable pharmacophore in the field of medicinal chemistry. In the present study, we designed a library of benzoin substituted methyl phenyl thiosemicarbazones, which were, then, subjected to molecular docking studies with eight promising therapeutic targets in the pathway of lung cancer, a tangible threat to human health, to identify the anticancer activity and to explore the binding interactions with the receptors. The parent compound exhibits better docking results with the target proteins 5ITA and 5X2F, than the five positive control drugs, Gemcitabine, Lorlatinib, Gefitinib, Afatinib and Adagrasib. The top three best molecules, D4, D9, and D11, which exhibited the highest binding affinity values, were subjected to 100 ns molecular dynamics simulations. This approach facilitated to comprehend how stable the docked compounds were in the protein’s binding pockets. Moreover, in silico ADME studies were carried out to assess key pharmacokinetic profiles. The study reveals the potential inhibitory activity of the designed compounds, D4, D9, and D11, in specific, with favorable pharmacokinetic properties, targeting lung cancer. The results are anticipated to be valuable contributions in fostering the development of more effective and potent drugs targeting lung cancer treatment.</p>

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Unveiling Anticancer Activity of Benzoin Methyl Phenyl Thiosemicarbazones by Molecular Docking and Molecular Dynamics Studies

  • 期刊论文

  • 发表日期：

    2026年4月1日

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  • Abu Pilakkaveettil Kavitha,
  • Rajan Jeevana,
  • Kuyyilthodi M. Farhan,
  • Rohith Ramasamy,
  • Rajadurai Vijay Solomon,
  • Pookkottu K. Sajith,
  • Kuttamath Kunniyur Aravindakshan

摘要

Abstract

Thiosemicarbazone is a versatile structural motif exhibiting wide spectrum of bioactivity and hence plays a vital role as a valuable pharmacophore in the field of medicinal chemistry. In the present study, we designed a library of benzoin substituted methyl phenyl thiosemicarbazones, which were, then, subjected to molecular docking studies with eight promising therapeutic targets in the pathway of lung cancer, a tangible threat to human health, to identify the anticancer activity and to explore the binding interactions with the receptors. The parent compound exhibits better docking results with the target proteins 5ITA and 5X2F, than the five positive control drugs, Gemcitabine, Lorlatinib, Gefitinib, Afatinib and Adagrasib. The top three best molecules, D4, D9, and D11, which exhibited the highest binding affinity values, were subjected to 100 ns molecular dynamics simulations. This approach facilitated to comprehend how stable the docked compounds were in the protein’s binding pockets. Moreover, in silico ADME studies were carried out to assess key pharmacokinetic profiles. The study reveals the potential inhibitory activity of the designed compounds, D4, D9, and D11, in specific, with favorable pharmacokinetic properties, targeting lung cancer. The results are anticipated to be valuable contributions in fostering the development of more effective and potent drugs targeting lung cancer treatment.