Molecular Modeling Studies of Benzimidazole Nucleus
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Benzimidazole, CoMFA, CoMSIA, HQSAR and Docking
Abstract
For the identification of the lead compounds, a molecular docking tool is used. The little structure, namely Ligand, generally holds together the protein places. It describes a similar approach that utilizes to place over another three-dimensional structure of a probable drug on its prospective object sites. Given that, it was worthwhile to build a virtual library of benzimidazole derivatives to find lead structures to test against C. Albicans. The two-dimensional structure of all planned compounds was drawn by using the current version software and pass on to the software window. The energy of all three-dimensional structures was reduced by Molecular Orbital Package up to Root mean square gradient 0.001 and put aside in MDL Molfile (.Mol) format. To assess the likely potential of the Quantitative Structure-Activity Relationship models, the dataset was split into a training set comprising of 32 molecules and a test set of 8 molecules in such a way that the structural variety and an extensive range of biological action in the specific set were added. The IC50 values were transformed to pIC50 to give numerically larger data values.
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