Molecular Docking and Fluorescence Characterization of Benzothieno[3,2-d]pyrimidin-4-one Sulphonamide Thio-Derivatives, a Novel Class of Selective Cyclooxygenase-2 Inhibitors

摘要: The aims of this study were: (i) to explore the structure-activity relationship some new anti-inflammatory benzothieno[3,2-d]pyrimidin-4-one sulphonamide thio-derivatives 1–11; and (ii) evaluate possibility using most active compounds as fluorescent probes determine tumours or their progression. Therefore, know precise mechanism by which these interact with cyclooxygenase (COX)-2 enzyme, a molecular docking was carried out; assess spectroscopic characteristics, absorption emission properties were determined. results demonstrated that derivatives benzothieno[3,2-d] pyrimidine exhibit interesting related interactions sites COX-2 are fluorescent. antipyrine-bearing compound 4 displayed high affinity (ΔG = −9.4) good (Φfl 0.032). Thus, members class may be promising for fluorescence imaging cancer cells express enzyme. Further in vitro vivo studies needed confirm hypothesis.