Twenty five novel imidazole analogs 2(a-r) & 3 (a-g) were designed, based on QSAR studies. The designed compounds were subjected to molecular docking studies and predictive ADME studies were performed. Molecular docking studies were performed in the active site of HIV-1-reverse transcriptase PDB ID: 1RT2 & 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 done. 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 case of PDB ID:1RT2) and metronidazole (in 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 synthesised and further explored for their possible antimicrobial and antiviral activities.
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DESIGN, SYNTHESIS AND STUDIES OF NOVEL IMIDAZOLES
Published: 12 November 2021 by MDPI in The 25th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: Imidazole; QSAR; Molecular docking; Binding mode analysis; ADME