Bisthiourea derivatives of dipeptide conjugated benzo[d]isoxazole as a new class of therapeutics: Synthesis and Molecular docking studies.

We have synthesized a series of bisthiourea derivatives of dipeptides (Lys/lys-Asp and Lys/lys-Trp) conjugated benzo[d]isoxazole and the structures of synthesized compounds were confirmed by correlating their physical and spectroscopic data with earlier data. The molecules 1-24 were examined for their in vitro anti-inflammatory activity by employing human erythrocyte suspension test and it was found that the IC50 values of 9, 12, 21 and 24 were lower than the IC50 of standard references indomethacin and ibuprofen. Further, all the molecules were also evaluated for their in vitro antibacterial and antifungal activities against various pathogens of human origin by agar well diffusion method. In addition, binding interaction of active molecules (7-12 and 19-24) was performed on active site of cyclooxygenase-2 (COX-2) and Staphylococcus aureus (SA) TyrRS showing good binding profile. Molecular docking result, along with the biological assay data, revealed that the compounds containing electron withdrawing group (F) on phenyl ring of thiourea moiety were potential anti-inflammatory and antimicrobial agents.