Design, synthesis and characterization of new fused pyrazole systems: In Vitro anti-bacterial, anti-fungal, antioxidant evaluation, In Silico DFT and molecular docking studies

This research investigates the synthesis, characterization, and biological assessment of new heterocyclic derivatives generated from pyrazole frameworks, with the goal of determining their antibacterial and antioxidant capabilities. Numerous processes, including as cyclocondensation, oxidative cyclization, and functional group transformations, are used in the synthetic approach to produce a variety of derivatives with distinctive structural characteristics. Important compounds like furopyrazole (6) shown strong antioxidant capacity (87.6 % ABTS inhibition), almost matching ascorbic acid, and remarkable antifungal activity against Candida albicans (15.6 mm/mg) and Aspergillus flavus (7.8 mm/mg). Compound 8 showed balanced performance because of its nitrile functionality, but compound 9 showed strong antibacterial and antioxidant activities. Functional groups like thiourea, nitrile, and aromatic rings are essential for boosting biological activity, according to structure-activity relationship (SAR) studies. Thiourea, in particular, emerged as a pivotal moiety, contributing to radical stabilization and improved microbial interactions. The findings emphasize the potential of these derivatives for therapeutic applications, with compound 6 emerging as a promising candidate for antifungal and antioxidant use. Furthermore, Computational chemistry studies density functional studies along with molecular docking were performed using the cytochrome c peroxidase enzyme with ascorbic acid as reference ligand.