Title of article :
Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor
Author/Authors :
Rullah، نويسنده , , Kamal and Mohd Aluwi، نويسنده , , Mohd Fadhlizil Fasihi and Yamin، نويسنده , , Bohari M. and Baharuddin، نويسنده , , Mohd Syukri and Ismail، نويسنده , , Nor Hadiani and Teruna، نويسنده , , Hilwan Yuda and Bukhari، نويسنده , , Syed Nasir Abbas and Jantan، نويسنده , , Ibrahim and Jalil، نويسنده , , Juriyati and Husain، نويسنده , , Khairana and Wai، نويسنده , , Lam Ko، نويسنده ,
Abstract :
The present study aimed to characterize and investigate 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one (22) as a novel selective COX-2 inhibitor. The data collected from the single X-ray crystallographic analysis and in silico study provide important insights on the molecular conformation and the binding interactions that are responsible for the COX-2 selectivity.
Keywords :
Single-crystal XRD , Prostaglandin E2 , Cox-2 inhibitor , docking simulation , Chromone
