Exploring the potency of curcumin and phyto-compounds as inhibitors of tomato yellow leaf curl virus-sardinia's DNA-binding domain: A computational approach

作者：Elgorban, Abdallah M.; Debnath, Sandip^*; Bahkali, Ali H.; Eswaramoorthy, Rajalakshmanan; Verma, Meenakshi; Wang, Shifa; Syed, A***^*

来源：Physiological and Molecular Plant Pathology, 2023, 127: 102098.

DOI：10.1016/j.pmpp.2023.102098

• Curcuma longa
• Curcumin
• Defense
• Drought
• Molecular docking
• Molecular dynamic simulations
• Phyto-compounds
• Tomato yellow leaf curl virus-Sardinia

Background: With the current rise of Tomato yellow leaf curl virus-Sardinia (TYLCV-Sar), a pathogen causing significant yield losses, conventional pesticides have proven inadequate. This necessitates the exploration of innovative and environmentally benign measures for virus control. An understudied avenue in this context is the utilization of plant specialized metabolites, such as phytoconstituents, which can potentially offer sustainable and effective solutions. Aim: This study aimed to identify potent phytoconstituents derived from Curcuma longa that could combat TYLCV-Sar effectively, with a focus on the nucleocapsid, the virus's crucial DNA-binding domain. Another objective was to assess the impact of these phytoconstituents on the plant's resilience to abiotic stress, particularly drought, a factor significantly contributing to crop productivity. Results: We carried out virtual screening and accelerated molecular re-docking on Curcuma longa extracts from PubChem database. Our findings revealed that Curcumin emerged as the most potent compound against the nucleocapsid of TYLCV-Sar, demonstrating a promising docking score of -10.59 kcal/mol. Furthermore, we observed that tomato plants treated with Curcumin exhibited enhanced drought resistance, leading to a potential increase in yield. The molecular dynamics simulation results further supported the stability of the Curcuminnucleocapsid complex, reinforcing its efficacy. Conclusion: Our study concludes that Curcumin, a phytocompound derived from Curcuma longa, can act as a potent inhibitor of the active site of the TYLCV-Sar nucleocapsid. This finding represents a potential breakthrough in controlling the spread of the virus and enhancing crop productivity by improving drought resistance. Future directions: Our research highlights the significance of plant metabolites as a novel approach to disease control in crops. This study opens avenues for future research, warranting extensive in vitro and in vivo experimentation to further validate the computational findings. Furthermore, our study underscores the importance of interdisciplinary approaches in developing sustainable agriculture practices, integrating biophysics, biochemistry, and mathematical modeling.

• 单位
  河北医科大学