1,3,4-oxadiazole encompassed benzoxazole derivatives: Synthesis, Structural characterization, Biological evaluation, Molecular docking and their DFT studies

Abstract In this study, 4-chloro-2-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl]-1,3-benzoxazole 5(a-f) were synthesized and their spectral data proved to be helpful in characterizing their target moieties. The newly synthesized compounds were assessed by invitro cytotoxic activity by colorimetric MTT assay against MCF-7 human breast cancer cell line at varied concentrations. Invitro antibacterial and antifungal investigation of multiple bacterial and fungal strains found significant MIC values ascribed to target compounds with increased antimicrobial potency. When evaluated against DPPH radicals, the synthesized compounds displayed antioxidant efficacy equivalent to that of ascorbic acid. Compounds identical to the standard demonstrated satisfactory invitro antiheamolytic activity. In conjunction with the invitro cytotoxicity, molecular docking simulations were carried out on PDB: 2A91, a protein receptor. Also, results of docking protocols corroborated the results of invitro studies, confirming their potency. In spite of this, we detailed the computational analyses of the relevant compounds to emphasise electronic effects, such as HOMO, LUMO, and molecule electrostatic potential (MEP) Among all the synthesized derivatives, 5f shows height toxic effect.