Thiophenebearing pyrimidine derivatives synthesis from chalcones: In silico ADME/T studies and molecular docking studies

Abstract

Thiophene bearing pyrimidines were synthesized from chalcones using designed synthesis procedure. Reaction of substituted acetophenones and thiophene-2-carbaldehyde gives chalcones. Further chalcones upon reaction with urea gives thiophene bearing pyrimidine derivatives. The developed thiophene bearing pyrimidine derivatives were characterized by physical and spectral analysis. Using the SwissADME web tool, the in silico ADME/Toxicity properties of the novel compounds were calculated, and the results showed sufficient values of absorption, distribution, and excretion, parameters relevant to bioavailability. Low estimates of toxicity were also suggested for these substances. In order to forecast anti-inflammatory effects, molecular docking experiments were conducted at the protein targets for cyclooxygenases (PDB IDs 3KK6 and 5IKR). Overall yields of the compounds were good, and molecular docking suggested that they would bind to 3KK6 and 5IKR favourably.