Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site.

Since Schiff base derivatives have a wide range of biological activities, novel Schiff base derivatives were designed and synthesized in satisfactory yields. H NMR, C NMR, IR, mass and elemental analysis were used to provide a complete structural characterization of the new synthesized Schiff bases (). The antiproliferative activity properties of compounds were tested against two human cancer cell lines including breast (MDA-MB-231) and colon (DLD-1).

Could pyrimidine derivative be effective against Omicron of SARS-CoV-2?

Background: A pyrimidine based Schiff base was examined in this report. Structural and spectral characterizations were done with Gaussian software. Active sites of the compound were determined using molecular electrostatic potential (MEP) maps.