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Bioorganic Chemistry
Vol. 77, 2018, Pages: 38-46

Synthesis, biological evaluation and molecular modeling of novel thienopyrimidinone and triazolothienopyrimidinone derivatives as dual anti-inflammatory antimicrobial agents?

Adnan A.Bekhit, Ahmed M.Farghaly, Ragab M.Shafik, Mona M.A.Elsemary, Alaa El-Din A.Bekhit, Aida A.Guemei, Mai S.El-Shoukrofy, Tamer M.Ibrahim

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt.


New thienopyrimidinone and triazolothienopyrimidinone derivatives have been synthesized. These compounds were subjected to anti-inflammatory and antimicrobial activity screening aiming to identify new candidates that have dual anti-inflammatory and antimicrobial activities.

Compounds 57 and 10a showed minimal ulcerogenic effect and high selectivity towards human recombinant COX-2 over COX-1 enzyme. Their docking outcome correlated with their biological activity and assured the high selectivity binding towards COX-2. In addition, they could act safely up to 80 mg/kg orally or 40 mg/kg parentrally. The antimicrobial screening showed that compound 10a displayed distinctive inhibitory effect on the growth of Escherichia coli comparable to that of ampicillin. Moreover, compounds 579 and 12apossessed 50% of the inhibitory activity of ampicillin against E. coli. Thus, compounds 57and 10a represent promising dual acting anti-inflammatory and antimicrobial agents. This work provides rewarding template enriching the chemical space for dual anti-inflammatory anti-microbial activities.

Graphical abstract

Keywords: Thienopyrimidinone and triazolothienopyrimidinone derivatives, Anti-inflammatory, Antimicrobial and molecular docking.

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