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A new class of benzothiazole-appended quinoline derivatives ( 6 - 8 ) was synthesized via one-pot TPGS micellar-mediated acid-catalyzed nucleophilic addition, followed by aerobic oxidative cyclization of 3-formylquinoline-2-one ( 2 ), 3-formylquinoline-2-thione ( 3 ), and 2-azidoquinoline-3-carbaldehyde ( 4 ) individually with 2-amino thiophenol ( 5 ). The structures of the prepared compounds were confirmed using suitable spectroscopic methods complemented with single-crystal X-ray diffraction analysis. Time-dependent density functional theory-based optimization of molecular structures, bond lengths, bond angles, HOMO-LUMO energy gaps, and molecular electrostatic potential maps was theoretically computed at the B3LYP/6-311++g(d) level. The molecular docking studies recommended that 6 - 8 bound to the active site cavity of CD81 effectively with the binding energies of -6.9, -6.3, and -6.5 kcal mol -1 , respectively. Further, MD simulation studies of compound 6 suggested that the binding resulted in the stabilization of the CD81 molecule. Thus, all theoretical predictions associated with the experimental verifications motivated to discover novel approaches for cancer therapy.

Green Synthesis, Experimental and Theoretical Studies to Discover Novel Binders of Exosomal Tetraspanin CD81 Protein