In this work, in silico and experimental approaches were combined for the selection of starting compounds of NADES (Natural Deep Eutectic Solvents) aiming a selective and sequential extraction of anthocyanin and pectin from Myrciaria cauliflora by-product. Six NADES were prepared and characterized by DSC, pH, and rheological analysis. COSMO-RS was used to study the molecular contributions that confer affinity between NADES and target molecules. Besides, experimental solubility, extraction ability, and NADES cost were evaluated. DSC confirmed the formation of eutectic mixtures, which presented low pH values (0.77 to 4.01) and a wide range of apparent viscosity (0.070 to 36.922 Pa·s). The σ-profile [p(σ)], obtained by COSMO-RS, provided information on the polarity distribution of molecules and σ-potential [μ(σ)] curves was indicative of affinity between solute and solvent. According to in silico evaluation, both NADES and target compounds exhibit amphoteric character, indicating affinities between them. Acid-based NADES showed the highest affinity in the H-bond acceptor region while NADES content betaine and water presented the best affinities in the H-bond donor region. However, all NADES presented a low affinity for non-polar compounds. Choline chloride (ChCl):propylene glycol (Pro) were the most promising NADES for anthocyanin extraction and citric acid (Ca):glucose (Glu):water (Wa), for pectin. The proposed approach established a wise way to select NADES:water solutions as low-cost green solvents, aiming to achieve selective recoveries of value-added compounds.

在这项工作中，将计算机方法和实验方法相结合，以选择NADES（天然深共晶溶剂）的起始化合物，旨在从花椰肉Myrciaria cauliflora中选择性和顺序地提取花色苷和果胶。副产品。制备了六个NADES，并通过DSC，pH和流变分析对其进行了表征。COSMO-RS用于研究赋予NADES和靶分子亲和力的分子作用。此外，评估了实验溶解度，提取能力和NADES成本。DSC证实了共晶混合物的形成，该混合物的pH值低（0.77至4.01），表观粘度范围广（0.070至36.922 Pa·s）。COSMO-RS获得的σ分布[p（σ）]提供了有关分子极性分布的信息，而σ势[μ（σ）]曲线则表明了溶质与溶剂之间的亲和力。根据in silico评价中，NADES和目标化合物均显示两性特征，表明它们之间具有亲和力。酸基NADES在H键受体区域具有最高的亲和力，而NADES含量的甜菜碱和水在H键供体区域具有最佳的亲和力。但是，所有的NADES对非极性化合物的亲和力均较低。氯化胆碱（ChCl）：丙二醇（Pro）是最有前途的花青素提取NADES，柠檬酸（Ca）：葡萄糖（Glu）：水（Wa）是果胶。拟议的方法建立了选择NADES：水溶液作为低成本绿色溶剂的明智方法，旨在实现选择性回收增值化合物。