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<p>Human Serine/threonine kinase 16 (STK 16) has a substantial role in various aspects of cell regulation; its activation is essential for the growth of cancer cells. Consequently, it presents a new opportunity for the development of anticancer therapies. In this study, virtual screening and molecular dynamics simulations were employed to evaluate library of natural compounds from <i>Bauhinia variegata</i> against STK 16 utilizing Schrodinger Suite 2021-2. The findings identified five compounds with significant binding affinity toward the target, with apigenin-7-O-glucoside displaying superior binding affinity and molecular mechanics/generalized born surface area, indicating they outperform the standard STK 16 inhibitor. The molecular dynamics simulations revealed that the STK 16-apigenin-7-O-glucoside complex exhibited the lowest root mean square deviation compared to the standard STK 16 inhibitor. Minimal fluctuations were noted in the STK 16-apigenin-7-O-glucoside complex based on the root mean square fluctuation trajectory. All the five hit compounds and STK 16 inhibitor obey Lipinski rule of five but showed development toxicity. In summary, apigenin-7-O-glycoside and other phyto-constituent form <i>Bauhinia variegata</i> are potent STK 16 inhibitors that warrant further investigation to develop innovative anticancer medications. </p>

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Exploration of Bauhinia variegata compounds as STK-16 antagonists via molecular docking and dynamic simulation for oncogenic pathway targeting

  • 期刊论文

  • 发表日期：

    2025年5月24日

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  • Damilola A. Omoboyowa,
  • Precious A. Ajiboro,
  • Temitope C. Aribigbola,
  • Ayomide E. Oni,
  • Damilola S. Bodun,
  • Simbo T. Akinsulure

摘要

Human Serine/threonine kinase 16 (STK 16) has a substantial role in various aspects of cell regulation; its activation is essential for the growth of cancer cells. Consequently, it presents a new opportunity for the development of anticancer therapies. In this study, virtual screening and molecular dynamics simulations were employed to evaluate library of natural compounds from Bauhinia variegata against STK 16 utilizing Schrodinger Suite 2021-2. The findings identified five compounds with significant binding affinity toward the target, with apigenin-7-O-glucoside displaying superior binding affinity and molecular mechanics/generalized born surface area, indicating they outperform the standard STK 16 inhibitor. The molecular dynamics simulations revealed that the STK 16-apigenin-7-O-glucoside complex exhibited the lowest root mean square deviation compared to the standard STK 16 inhibitor. Minimal fluctuations were noted in the STK 16-apigenin-7-O-glucoside complex based on the root mean square fluctuation trajectory. All the five hit compounds and STK 16 inhibitor obey Lipinski rule of five but showed development toxicity. In summary, apigenin-7-O-glycoside and other phyto-constituent form Bauhinia variegata are potent STK 16 inhibitors that warrant further investigation to develop innovative anticancer medications.