Pyrrole carboxamide rings are rarely used as active scaffold in designing inhibitors for enzymes. Herein, we described the structure-activity relationship for novel xanthine oxidase inhibitors based on the pyrrole carboxamide scaffold. A series of novel-substituted pyrrole carboxamide derivatives were synthesized and characterized; their in vitro and in silico inhibitory activities were determined against xanthine oxidase. Among these compounds, those which contain no substituent and one methyl group at the para-position of the phenyl moiety in the main structure, respectively, were found out as most active according to the xanthine oxidase inhibition activity study. In silico techniques reveal why these compounds display more activities than others, based on their binding interactions with xanthine oxidase and the surface scanning results of the enzyme. Furthermore, the binding energy calculations displayed good agreement with the experimental activity values.
C1 [Kibriz, Ibrahim Evren; Sacmaci, Mustafa] Bozok Univ, Fac Arts & Sci, Dept Chem, TR-66200 Yozgat, Turkey.
[Yildirim, Ismail] Erciyes Univ, Dept Chem, Fac Sci, Kayseri, Turkey.
[Noma, Samir Abbas Ali; Ates, Burhan] Inonu Univ, Fac Arts & Sci, Dept Chem, Malatya, Turkey.
[Tok, Tugba Taskin] Gaziantep Univ, Fac Arts & Sci, Dept Chem, Gaziantep, Turkey.