Design, synthesis, biological evaluation, and molecular docking of some new Thieno[2,3-d] pyrimidine derivatives

Due to the biological importance of thienopyrimidine derivatives, we present here a synthetic way for the design of new thienopyrimidines (2-11) using the precursor 2-(4-Oxo-9-phenyl-7-(p-tolylamino)-3,4-dihydropyrimido[4',5':4,5]thieno[2,3-d] pyrimidine-2-yl)acetohydrazide 1 . Spectral analyses techniques (IR,H-1 NMR, and C-13 NMR) were utilized to confirm the structures of all synthesized compounds. All the new compounds were screened for their anti-bacterial and anti-inflammatory activity showing significant results compared to the standard drug. A molecular docking approach was utilized to investigate the proposed molecular mechanism of the antibacterial and anti-inflammatory activity of the synthesized compounds. Drug-like properties were analyzed to highlight the potential oral drug candidates. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

A synthetic method for designing new thienopyrimidines was presented, with spectral analysis confirming the structures of all synthesized compounds. The compounds showed significant antibacterial and anti-inflammatory activity compared to standard drugs, and molecular docking was used to investigate their mechanisms. Drug-like properties were analyzed for potential oral drug candidates.