E-ISSN 2231-3206 | ISSN 2320-4672
 

Original Research 


Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors

Haripriya Sadam, Subash K R.

Abstract
Background: Beta-blockers with additional beneficial activity such as beta-2 agonist and alpha-1 blocking activity are developed and available as the third-generation beta-blockers for effective management of hypertension with comorbid conditions. Hypertension associated with obesity is one such common condition seen among majority of population.

Aims and Objectives: This study attempts to screen the existing beta-blockers currently in use for hypertension for additional beta-3 agonist activity by in silico prediction methods.

Materials and Methods: The approved non-selective beta-blockers, carvedilol, celiprolol, nebivolol, nadolol, carteolol, pindolol, propranolol, timolol, oxprenolol, sotalol, penbutolol, and labetalol, are selected to screen by three-dimensional (3D) quantitative structure–activity relationship analysis, molecular docking and dynamics were carried out in CentOS Linux platform version 5.0 installed in HPZ 800 workstation using Schrodinger LLC, New York.

Results: Among screened 12 non-selective beta-blockers, carvedilol has high free binding scores of −63.186 followed by celiprolol with −53.225 and nebivolol with −53.054.

Conclusion: The current research by in silico screening of 12 3D chemical structures of non-selective beta-blockers that effectively docked over beta 3 receptors are Carvedilol, celiprolol and nebivilol. Further studies can be carried on beta 3 cell lines followed by obesity animal models to validate our study finding.

Key words: In silico; Carvedilol; Celiprolol; Nebivolol; Receptors


 
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Pubmed Style

Sadam H, R SK. Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020


Web Style

Sadam H, R SK. Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. http://www.njppp.com/?mno=78566 [Access: February 19, 2020]. doi:10.5455/njppp.2020.10.1239020192508012020


AMA (American Medical Association) Style

Sadam H, R SK. Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020



Vancouver/ICMJE Style

Sadam H, R SK. Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020



Harvard Style

Sadam, H. & R, . S. K. (2020) Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020



Turabian Style

Sadam, Haripriya, and Subash K R. 2020. Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020



Chicago Style

Sadam, Haripriya, and Subash K R. "Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors." doi:10.5455/njppp.2020.10.1239020192508012020



MLA (The Modern Language Association) Style

Sadam, Haripriya, and Subash K R. "Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors." doi:10.5455/njppp.2020.10.1239020192508012020



APA (American Psychological Association) Style

Sadam, H. & R, . S. K. (2020) Computational screening and in silico docking analysis of non-selective beta-blockers over beta-3 adrenergic receptors. doi:10.5455/njppp.2020.10.1239020192508012020





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