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<p>Drought stress is a&#xa0;major yield-limiting factor in agriculture, particularly for water-intensive crops such as tobacco. Understanding the physiological, biochemical, and molecular mechanisms underlying drought responses is critical for developing resilient cultivars. In this study, a&#xa0;multifaceted in silico approach integrating physicochemical characterization, structural analysis, and molecular docking was used to investigate the interaction between salicylic acid-binding protein&#xa0;2 (SABP2) and salicylic acid (SA) in tobacco. The predicted physicochemical properties of SABP2, including an isoelectric point of 5.39, a&#xa0;hydropathicity index of −0.121, and an instability index of 47.4, suggest a&#xa0;water-affinitive protein with better structural stability. Molecular docking revealed a&#xa0;moderate binding affinity between SABP2 and SA (−6.0 kcal/mol), supported by multiple Van der Waals forces, conventional hydrogen bonds, and pi–alkyl bonds at the binding interface. Collectively, these results suggest a&#xa0;role for SABP2 in SA-mediated signaling pathways associated with drought stress responses in tobacco. By elucidating the molecular characteristics and interaction pattern of the SABP2–SA complex, this study provides mechanistic insights that may be exploited to design new strategies for enhancing crop resilience under water-limited conditions.</p>

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Physicochemical Characterization and Molecular Docking of Salicylic Acid-Binding Protein 2 (SABP2) Suggest Drought-Responsive Mechanisms in Tobacco

  • 期刊论文

  • 发表日期：

    2026年4月13日

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  • Mirza Muhammad Ahad Baig,
  • Sarmad Farogh Arshad,
  • Muhammad Asif Saleem,
  • Abdulsmad Baig,
  • Muhammad Mudasir,
  • Zeeshan Ahmad,
  • Taimoor Ali,
  • Abdul Rehman

摘要

Drought stress is a major yield-limiting factor in agriculture, particularly for water-intensive crops such as tobacco. Understanding the physiological, biochemical, and molecular mechanisms underlying drought responses is critical for developing resilient cultivars. In this study, a multifaceted in silico approach integrating physicochemical characterization, structural analysis, and molecular docking was used to investigate the interaction between salicylic acid-binding protein 2 (SABP2) and salicylic acid (SA) in tobacco. The predicted physicochemical properties of SABP2, including an isoelectric point of 5.39, a hydropathicity index of −0.121, and an instability index of 47.4, suggest a water-affinitive protein with better structural stability. Molecular docking revealed a moderate binding affinity between SABP2 and SA (−6.0 kcal/mol), supported by multiple Van der Waals forces, conventional hydrogen bonds, and pi–alkyl bonds at the binding interface. Collectively, these results suggest a role for SABP2 in SA-mediated signaling pathways associated with drought stress responses in tobacco. By elucidating the molecular characteristics and interaction pattern of the SABP2–SA complex, this study provides mechanistic insights that may be exploited to design new strategies for enhancing crop resilience under water-limited conditions.