Molecular Modeling Studies of Benzimidazole Nucleus

Vijey Aanandhi M (1) , Anbhule Sachin J (2)
(1) Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS) Pallavaram, Chennai - 600 117, Tamil Nadu, India, India ,
(2) Research Scholar, Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS) Pallavaram, Chennai - 600 117, Tamil Nadu, India, India


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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Vijey Aanandhi M (Primary Contact)
Anbhule Sachin J
Vijey Aanandhi M, & Anbhule Sachin J. (2021). Molecular Modeling Studies of Benzimidazole Nucleus. International Journal of Research in Pharmaceutical Sciences, 12(2), 1559–1563. Retrieved from

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