嘧啶是脱氧核糖核酸的遗传物质中的重要组成部分，与大量生物活性相关。基于此，通过缩合法合成了羟基-1-萘醛的嘧啶衍生的Schiff碱（1-6）。此外，通过生物信息学方法，对嘧啶衍生的Schiff碱（1-6）进行了分子对接研究，以探索其分别与DNA减旋酶II降解酶、人类造血细胞激酶、黄曲霉尿酸氧化酶和细胞周期依赖性激酶8的抗菌、抗氧化、抗真菌和抗癌特性及结合亲和力之间的相互作用。因此，计算对接分析表明，所有合成的嘧啶Schiff碱（1-6）均具有活性，并且与标准药物相比显示出更好的结合亲和力。此外，通过核磁共振、红外和元素分析对所有制备的材料进行了表征。此外，通过差示扫描量热法和热重分析测量确定了相变和热分解温度。此外，通过X射线单晶衍射技术还证实了嘧啶衍生的Schiff碱1、2、3、4和5的结构。嘧啶衍生的Schiff碱5具有显著的抗菌、抗氧化、抗真菌和抗癌活性，证实其优于标准药物的有希望的生物活性。版权所有 © 2023 Elsevier Inc. 保留所有权利。

Pyrimidine which is an important constituent of the genetic material of deoxyribonucleic acid, is identified with a large number of biological activities. Based on this, pyrimidine-derived Schiff bases (1-6) of hydroxy-1-naphthaldehyde were synthesized by using the condensation method. In addition, the molecular docking studies against topoisomerase II DNA gyrase, human hematopoietic cell kinase, urate oxidase from Aspergillus flavus, and cyclin-dependent kinase 8 to explore the antibacterial, antioxidant, antifungal, and anticancer properties respectively and binding affinities through bioinformatics approaches to determine the interaction among active molecules with the receptor. Hence, the computational docking analyses identified that all synthesized pyrimidine Schiff bases (1-6) are active and exhibited better binding affinities as compared to the standard drugs. Furthermore, all the prepared materials were characterized by using nuclear magnetic resonance, infrared, and elemental analysis. Additionally, the phase-transition and thermal decomposition temperatures were determined by differential scanning calorimetry and thermo-gravimetric analysis measurements. Moreover, the structures of pyrimidine-derived Schiff bases 1, 2, 3, 4, and 5 were also confirmed by the X-ray single-crystal diffraction technique. The pyrimidine-derived Schiff bases 5 possess significant antibacterial, antioxidant, antifungal, and anticancer agent properties which confirms its promising biological activities over standard drugs.Copyright © 2023 Elsevier Inc. All rights reserved.