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ABSTRACT
Ten novel 2-substituted imidazole analogs were designed, according to Quantitative Structure-Activity Relationship (QSAR) studies. Molecular docking studies and predictive Absorption, Dissolution, Metabolism, and Excretion (ADME) studies were performed on the above-designed compounds. Molecular docking studies were performed in the active site of HIV-1- reverse transcriptase PDB ID: 1RT2. Auto Dock tools v1.5.6, a molecular modeling simulation software was used for the prediction of molecular interaction. The binding mode analysis of the compounds was carried out which allows the characterization of small drug molecules in the binding site of the target protein. 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 (Nevirapine). The predictive ADME studies also showed that all the compounds have drug-like properties. The results show that these compounds could be further explored for their possible antiviral activities.
Keywords: Imidazole; QSAR; molecular docking; binding mode analysis; ADME.