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Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin - B receptor domain.


ABSTRACT: In cardiovascular system, activation of Endothelin receptors causes vasoconstriction which leads to Pulmonary Arterial Hypertension (PAH). Endothelin receptor antagonism has emerged as an important therapeutic strategy in pulmonary arterial hypertension. Bosentan is intended to affect vasoconstriction, hypertrophic and fibrotic effects by blocking the actions of receptors ET(A) and ET(B). In this study we identified the action of Bosentan on endothelin B receptor using docking studies with homology modeled endothelin B receptor. Through the modeled protein, the flexible Docking study was performed with Bosentan and its derivatives with theoretically predicted active sites. The results indicated that amino acid ARG82, ARG84 and HIS197 present in endothelin B receptor are core important for binding activities and these residues are having strong hydrogen bond interactions with Bosentan. We have investigated the Bosentan and its derivatives interactions and scoring parameters using gold docking package. Among the docked compounds, one of the Bosentan derivatives BD(6) shows better interaction than Bosentan with endothelin B receptor. Our results may be helpful for further investigations in both in vivo and in vitro conditions.

SUBMITTER: Rayalu DJ 

PROVIDER: S-EPMC3282261 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature

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Homology modeling, active site prediction, and targeting the anti hypertension activity through molecular docking on endothelin - B receptor domain.

Rayalu Daddam Jayasimha DJ   Selvaraj Chandrabose C   Singh Sanjeev Kumar SK   Ganeshan Ramakrishan R   Kumar Nagapatla Udaya NU   Seshapani Panthangi P  

Bioinformation 20120120 2


In cardiovascular system, activation of Endothelin receptors causes vasoconstriction which leads to Pulmonary Arterial Hypertension (PAH). Endothelin receptor antagonism has emerged as an important therapeutic strategy in pulmonary arterial hypertension. Bosentan is intended to affect vasoconstriction, hypertrophic and fibrotic effects by blocking the actions of receptors ET(A) and ET(B). In this study we identified the action of Bosentan on endothelin B receptor using docking studies with homol  ...[more]

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