Aparicio-Breceda Diana Laura, Cabrales-Arellano Cristian Patricia, Delgado Efren, Pámanes-Carrasco Gerardo Antonio, Gamero-Barraza Jorge Iñaki, Medrano-Roldán Hiram, Reyes-Jáquez Damián
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)-Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Durango, Mexico.
Department of Biology, Eastern New Mexico University, 1500 S Ave K, Portales, NM 88130, USA.
Int J Mol Sci. 2025 Aug 22;26(17):8146. doi: 10.3390/ijms26178146.
Worldwide, 13.3% of food was wasted in 2020. Ethylene biosynthesis, responsible for fruit ripening, regulates key processes in plant growth and aging. Aptamers are DNA or RNA molecules with the capacity to bind with high affinity and specificity to proteins due to their three-dimensional structure. Therefore, conventional aptamer selection methods are often costly, inefficient, and time-consuming. In this context, in silico molecular docking offers an efficient alternative, enabling the evaluation of binding potential prior to experimental assays. This research identified aptamers with high predicted affinity for the 1-aminocyclopropane-1-carboxylate synthase (ACC synthase) and 1-aminocyclopropane-1-carboxylate oxidase (ACC oxidase) enzymes, essential in ethylene biosynthesis. Using ZDOCK for preliminary screening and HDOCK for refined analysis, aptamer-enzyme interactions were modeled. Aptamers AB451 and ABR6P.1 showed promising binding to ACC synthase, while RO33828 and O0O6O1 were optimal for ACC oxidase. These results represent a computational foundation for the development of aptamer-based inhibitors to potentially delay ripening and reduce postharvest losses. Experimental validation will be required to confirm their inhibitory function.
在全球范围内，2020年有13.3%的食物被浪费。负责果实成熟的乙烯生物合成调节着植物生长和衰老的关键过程。适体是由于其三维结构而能够与蛋白质高亲和力和特异性结合的DNA或RNA分子。因此，传统的适体筛选方法通常成本高、效率低且耗时。在这种情况下，计算机辅助分子对接提供了一种有效的替代方法，能够在实验测定之前评估结合潜力。本研究鉴定出了对乙烯生物合成中至关重要的1-氨基环丙烷-1-羧酸合酶（ACC合酶）和1-氨基环丙烷-1-羧酸氧化酶（ACC氧化酶）具有高预测亲和力的适体。使用ZDOCK进行初步筛选，HDOCK进行精细分析，对适体与酶的相互作用进行了建模。适体AB451和ABR6P.1显示出与ACC合酶有良好的结合，而RO33828和O0O6O1对ACC氧化酶是最优的。这些结果为开发基于适体的抑制剂以潜在地延缓果实成熟和减少采后损失奠定了计算基础。需要进行实验验证以确认它们的抑制功能。
