Synthesis and investigation of heterocyclic systems as pharmacological agents with conformational study and surface activity

•Substituted pyran, pyrimidine and pyrazole derivatives were synthesized as potential antimicrobial agents.•Study of the products was carried out using the MOE module to simulate the behavior of these compounds inside infected cells.•Some of these compounds showed activities when tested against bacteria, fungi and two lines of specific cancer cells e.g., MCF-7 and HePG2.•In addition, the surface characters for the products were investigated, which showed improvement in solubility and activity in the surface.•Moreover, the computational experiments have strengthened the study and are in line with experimental aspects. Heterocyclic compounds are known to have numerous pharmacological properties including antimicrobial and anticancer activities. In the current study, substituted pyran, pyrimidine and pyrazole derivatives were synthesized as potential antimicrobial agents via condensation of ethyl 2- cyano-3-oxooctadecanoate with substrates containing active methylene and/or nitrogen nucleophiles. An initial study of the products was carried out using the MOE module to simulate the behavior of these compounds inside infected cells. Some of these compounds showed activities when tested against bacteria, fungi and two lines of specific cancer cells e.g., MCF-7 and HePG2. In addition, the surface characters for the products were investigated, which showed improvement in solubility and activity in the surface. Moreover, the computational experiments have strengthened the study and are in line with experimental aspects.