Synthesis, molecular modelling and biological significance of N -(4-(4-bromophenyl) thiazol-2-yl)-2-chloroacetamide derivatives as prospective antimicrobial and antiproliferative agents

摘要

To combat the antimicrobial and anticancer drug resistance by pathogens and cancerous cells, eforts has been madeto study the pharmacological activities of newly synthesized N-(4-(4-bromophenyl)thiazol-2-yl)-2-chloroacetamidederivatives. The molecular structures of the synthesized derivatives were confrmed by their physicochemical properties and spectroanalytical data (NMR, IR and elemental). The synthesized compounds were evaluated for their in vitroantimicrobial activity against bacterial (Gram positive and Gram negative) and fungal species using turbidimetricmethod and anticancer activity against oestrogen receptor positive human breast adenocarcinoma cancer cell line(MCF7) by Sulforhodamine B (SRB) assay. Molecular docking studies were carried out to study the binding mode ofactive compounds with receptor using Schrodinger v11.5. The antimicrobial activity results revealed that compoundsd1, d2 and d3 have promising antimicrobial activity. Anticancer screening results indicated that compounds d6and d7 were found to be the most active ones against breast cancer cell line. Furthermore, the molecular dockingstudy demonstrated that compounds d1, d2, d3, d6 and d7 displayed good docking score within binding pocketof the selected PDB ID (1JIJ, 4WMZ and 3ERT) and has the potential to be used as lead compounds for rational drugdesigning.