Functionalized Pyrazole: Synthesis, DFT Calculation, Molecular Docking Studies, and Insecticidal Evaluation of Some New Pyrazole Derivatives Against the Cotton Leafworm, Spodoptera littoralis (Boisd.)

values of 1.28 mg/L for fourth instar larvae. DFT optimization of the synthesized compounds using the B3LYP/6-311G revealed their electronic properties, highlighting key factors such as HOMO, LUMO energies, and the energy gap, which are crucial in predicting chemical reactivity and biological potential. Molecular docking studies against the 6HUP protein further confirmed compound 5's superior binding affinity, suggesting its strong inhibitory effect on ion channels, potentially making it a powerful insecticidal agent.