Molecular docking of 11β-HSD1 with (1,2,4-triazole derivatives) inhibitors in a solvated medium


Mostefaoui Larbi, Meriem Merad, benmiloud kamal and Said Ghalem*


merad, Molecular docking of 11?-HSD1 with (1,2,4-triazole derivatives) inhibitors in a solvated medium(-0001)SDRP Journal of Computational Chemistry & Molecular Modelling 2(2)


Background: The scope of molecular modeling techniques is enormous, reflecting the spectrum of knowledge and scientific domains that may be involved. It can be valuable in the identification of therapeutic targets, typically protein receptors whose specific role in a pathology is characterized. It may then prove indispensable in the development of chemical inhibitors for this target.1, 2, 4 triazol derivatives are recommended in treatment of hypertension.

Methods:The study of the interaction of the enzyme 11β-HSD1 - derived from 1, 2, 4-triazol by molecular modeling and precisely the molecular docking in solvated and unsolvated medium leads to the most stable complex. This study is based on the comparison of the theoretical and experimental results of the literature.

Results: Molecules 1,2,4 triazol derivatives  interact differently with blood pressure enzyme (11β-HSD1) and confirm primary studies concerning1,2,4-triazol derivativesare good inhibitors for high blood pressure.

Conclusion: 11β-HSD1) enzyme with by molecular modeling by using  molecular docking to confirm the experimental studies of 11β-HSD1 inhibitors reduce Medium

Keywords: Enzyme 11β-HSD1, molecular docking, solvation


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