Design, synthesis, and biological evaluation of novel bis-pyrazole derivatives: A unified insilico and experimental methodology

• Design and synthesis of novel bis-pyrazole derivatives. • Characterization of synthesized compounds via physicochemical and spectral means. • In vitro pharmacological evaluation of synthesized molecules for their antimicrobial (tube dilution method), antioxidant (DPPH assay), antidiabetic ( α -amylase inhibitory assay), and anti-inflammatory (protein albumin denaturation assay) activities. • SAR study of designed molecules. • In silico Molecular docking study. A novel series of pyrazole derivatives was synthesized and characterized via physicochemical and spectral methods, followed by evaluation of their antimicrobial (tube dilution method), antioxidant (DPPH assay), antidiabetic ( α -amylase inhibitory assay), and anti-inflammatory (protein albumin denaturation assay) activities. In vitro assays revealed significant antibacterial activity in compounds Y 10 (MIC st = 6.81 µM), Y 22 (MIC kp = 12.12 µM), and Y 14 (MIC sa = 25.38 µM), while Y 24 (MIC ca = 3.09 µM) and Y 25 (MIC an = 6.47 µM) exhibited potent antifungal activity. Compound Y9 (IC 50 = 17.43 µM) demonstrated excellent antioxidant activity, and Y 7 (IC 50 = 19.05 µM) showed remarkable anti-inflammatory potency. Notably, Y 5 (IC 50 = 8.36 µM) displayed promising antidiabetic activity. SAR exhibited that presence of –OCH 3 and -OH groups enhanced the all pharmacological activities while -Cl, -Br, -NO 2 enhanced antimicrobial activity. Molecular docking studies revealed that Y 5 , Y 7 , and Y 9 interacted effectively with key protein targets (PDB IDs: 4FFW, 2CDU, and IFJ4), indicating potential as lead molecules for drug design. Overall, eight derivatives (Y 5 , Y 7 , Y 9 , Y 10 , Y 14 , Y 22 , Y 24 , and Y 25 ) exhibited promising multitarget therapeutic potential, warranting further investigation for the development of novel drugs.