An efficient method was developed for the synthesis of chromeno[2,3-b]pyridine derivatives by using Zn(OTf)₂ (Zinc trifluoromethanesulfonate) via one-pot [3 + 3] cascade annulation methods using 2-amino-4H-chromen-4-one with a different substituted group (1–6) and trans-chalcone. This strategy offers the pharmacological importance of 2-amino-4H-chromen-4-one derivatives in reaction time and good yields. This approach also brings a different perspective to the literature as an intramolecular cyclization pathway. All computational works were performed at the B3LYP/6–311++G** level of theory. After confirming the optimized structures and comparing the calculated spectroscopic data with corresponding experimental data, the intramolecular interactions were evaluated on the basis of NBO “Natural Bond Orbital” theory. The quantum chemical reactivity features and FMO “Frontier Molecular Orbital” analyses were conducted at the same level of theory. The solvent effect on the reactivity behaviors was also investigated by using the results that were determined by obtaining the different solvent environments. Molecular docking was employed to explore the binding affinities of the compounds against AChE (Acetylcholinesterase), BuChE (Butyrylcholinesterase), and HSA (Human serum albümin). Also, the bioavailability and drug-likeness properties of compounds 1–6 were determined to explore the possible usage in further drug design works.

_{开发了一种使用 Zn(OTf) 2}（三氟甲磺酸锌）通过使用 2-amino-4 H -的一锅 [3 + 3] 级联环化方法合成色烯基 [2,3- b ] 吡啶衍生物的有效方法-具有不同取代基团 ( 1 – 6 ) 和反式查耳酮的 chromen-4-one。该策略提供了 2-amino-4H-chromen-4-one 衍生物在反应时间和良好产率方面的药理学重要性。这种方法也为文献带来了不同的视角，作为分子内环化途径。所有计算工作均在 B3LYP/6–311++G** 理论水平下进行。在确定优化结构并将计算的光谱数据与相应的实验数据进行比较后，基于NBO“自然键轨道”理论评估分子内相互作用。量子化学反应特征和 FMO“前沿分子轨道”分析是在同一理论水平上进行的。还通过使用通过获得不同溶剂环境确定的结果来研究溶剂对反应行为的影响。采用分子对接来探索化合物对 AChE（乙酰胆碱酯酶）、BuChE（丁酰胆碱酯酶）和 HSA（人血清白蛋白）的结合亲和力。此外，化合物的生物利用度和类药性确定1 – 6以探索在进一步药物设计工作中的可能用途。