Novel pyrazole derivatives: rationale design, synthesis, sar study and biological potential based on In Vitro Study

Abstract

A new series of pyrazole derivatives was synthesized and its chemical structure was confirmed by physicochemical and spectral means. The synthesized compounds were evaluated for their in vitro antimicrobial, antioxidant, antidiabetic and anti-inflammatory activities. The antimicrobial results showed that, compounds Intermediate 1 (MICbs= 14.74µM), P10 (MICkp=12.95 µM), P14 (MICsa=16.26 µM), P19 (MICec=17.34 µM), and P20 (MICst=12.41 µM) shown significant antibacterial activity, but compound P7 (MICca= 13.19 µM) and Intermediate 5 (MICan= 17.29 µM) shown significant antifungal activitywhen compared to standard medications. Compound P4 had the highest level of antioxidant potential (IC50 = 52.21 µM), whereas Compound P12 demonstrated the highest level of antidiabetic potential (IC50 = 38.00 µM). Compound P2 has excellent potency against inflammation, with IC50 values 29.55 µM. Further, the molecular docking study has been carried to find out the interaction between active pyrazole compounds with 4FFW, 2CDU and IFJ4 (PDB id) indicated that compound P12, P4 and P10 showed good docking score with better potency within the ATP binding pocket respectively and may be used as a lead for rational drug designing of the novel molecules.To get more light on the regioselective synthesis of new hybrid compounds, mechanistic studies were performed using DFT calculations with B3LYP/6–31G(d,p) basis set.