Design, Synthesis and Studies of Novel Imidazoles

Abstract

Twenty-five novel imidazole analogs of 26(a–r) and 27(a–g) were designed, based on Quantitative Structure Activity Relationship (QSAR)studies. The designed compounds were subjected to molecular docking studies and predictive Absorption, Dissolution, Metabolism, Excretion (ADME) studies were performed. Molecular docking studies were performed in the active site of HIV-1-reverse transcriptase PDB ID: 1RT2 and glucosamine-fructose-6-phosphate animotransferase PDB ID: 2VF5. AutoDock tools v1.5.6 was used for the molecular docking studies. The binding mode analysis of the compounds was carried out. Docking studies suggested that all the compounds showed good interactions, i.e., H-bonding interactions and pi-pi interactions when compared to the standard compounds, i.e., nevirapine (in the case of PDB ID:1RT2) and metronidazole (in the case of PDB ID:2VF5). The predictive ADME studies also showed that all the compounds have drug-like properties. The results show that these compounds can be synthesized and further explored for their possible antimicrobial and antiviral activities.

Keywords

• imidazole
• QSAR
• molecular docking
• binding mode analysis
• ADME