Synthesis, biological and molecular docking studies of pyrimidine-derived bioactive Schiff bases

A series of pyrimidine-derived Schiff bases (1–6) of hydroxy-1-naphthaldehyde were synthesized and completely characterized. The molecular docking studies of these synthesized compounds reveals that all the compounds are bioactive, however compound 5 shows significant antibacterial, antioxidant, antifungal, and anticancer properties over standard drugs. [Display omitted] •Pyrimidine-derived Schiff bases (1–6) of hydroxy-1-naphthaldehyde were synthesized by using the condensation method.•The molecular docking studies were carried out to explore the antibacterial, antioxidant, antifungal and anticancer properties respectively.•Identify the binding interactions of synthesized compounds against receptors.•The synthesized pyrimidine Schiff bases (1–6) are bio-active and exhibited better binding affinities as compared to the standard drugs. 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.