Inhibitor design for 3-hydroxy-3-methyl-glutaryl-CoA reductase enzyme; molecular docking and determination of molecular and electronic properties of ligands by density functional theory method |
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Authors: | Selami Ercan Ercan Çınar Cihat Özaydın Nuriye Efe Ertürk Reşit Çakmak |
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Institution: | 1. Department of Nursing, School of Health Sciences, Batman University, Batman, Turkey;2. Faculty of Engineering and Architecture, Computer Engineering Department, Batman University, Batman, Turkey;3. Vocational School of Health Services, Batman University, Batman, Turkey |
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Abstract: | Designing new inhibitors having less side effects is a need which also could reduce cholesterol levels. To fulfill this aim, we have carried out a molecular docking study toward 3-hydroxy-3-methyl-glutaryl-CoA (HMG-CoA) reductase. A set of designed structural derivatives of statin drugs, eight ligands which are used as HIV-1 integrase inhibitor candidates, a set of terpenoids, and ligands downloaded from Zinc15 database were docked to HMG-CoA reductase enzyme which contains atorvastatin in crystal structure. The analysis of docking studies revealed that statin derivative ligands are more appropriate for inhibition of HMG-CoA reductase. To define the contribution of the molecular properties to the binding of ligands to enzyme structure; the highest occupied molecular orbitals-lowest unoccupied molecular orbitals, hardness, electronegativity, and chemical potential properties of ligands have best score in their sets calculated by quantum mechanical tools. |
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