Synthesis and molecular docking studies of certain chalcones of benzimidzole

Chandran, Meena
January 2012
Journal of Pharmacy Research;2012, Vol. 5 Issue 1, p324
Academic Journal
Molecular docking is routinely used for understanding drug-receptor interaction in modern drug design. In the present work involved the synthesis of three different chalcones of benzimidazole by three steps. Initially by using a o-phenylenediamine and lactic acid as the starting materials for the synthesis of 2-(a-hydroxyethyl) benzimdiazole and this undergone oxidation reaction in solid phase method with potassium permanganate and solid neutral alumina to form 2-Acetyl benzimidazole. Final step involves the synthesis of chalcones of benzimidazole by 3 different aromatic aldehydes. Then the 3 synthesized compounds were docked against HMG CoA reducatse involved in cholesterol biosynthesis using Argus Lab software. The protein file of HMG CoA reductase [PDB ID: 1DQ8] was taken from the protein data bank. All the derivatives have shown best ligand binding energy between--10.28 kcal/mol to -9.70kcal/mol from 1-3 hydrogen bonds. Out of the 3 derivatives S3 show good ligand binding energy as -9.70kcal/mol with 3 hydrogen bonds.


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