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

Haripriya Sadam; Subash K R

doi:10.5455/njppp.2020.10.1239020192508012020

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Original Research
Online Published: 11 Feb 2020

Natl J Physiol Pharm Pharmacol. 2020; 10(3): 226-231

doi: 10.5455/njppp.2020.10.1239020192508012020

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

Haripriya Sadam, Subash K R.

Cited By:2

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 structureactivity 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. Natl J Physiol Pharm Pharmacol. 2020; 10(3): 226-231. 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. https://www.njppp.com/?mno=78566 [Access: January 17, 2025]. 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. Natl J Physiol Pharm Pharmacol. 2020; 10(3): 226-231. 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. Natl J Physiol Pharm Pharmacol. (2020), [cited January 17, 2025]; 10(3): 226-231. 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. Natl J Physiol Pharm Pharmacol, 10 (3), 226-231. 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. National Journal of Physiology, Pharmacy and Pharmacology, 10 (3), 226-231. 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." National Journal of Physiology, Pharmacy and Pharmacology 10 (2020), 226-231. 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." National Journal of Physiology, Pharmacy and Pharmacology 10.3 (2020), 226-231. Print. 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. National Journal of Physiology, Pharmacy and Pharmacology, 10 (3), 226-231. doi:10.5455/njppp.2020.10.1239020192508012020

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