Pyrazole Based Inhibitors against Enzymes of Staphylococcus aureus: A Computational Study

G. Jagadeesan; Vinodhkumar Vijayakuma; Malathy Palayam; G. Suresh; Gunasekaran Krishnaswamy; S. Aravindhan; Günther H.J. Peters

doi:10.4172/jpb.1000362

Pyrazole Based Inhibitors against Enzymes of Staphylococcus aureus: A Computational Study

G. Jagadeesan, Vinodhkumar Vijayakuma, Malathy Palayam, G. Suresh, Gunasekaran Krishnaswamy, S. Aravindhan, Günther H.J. Peters

Department of Chemistry

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Abstract

Pyrazole derivatives display a wide variety of biological activities such as antimicrobial, anti-inflammatory and anti-tumor activities. Its biological prominence has intrigued chemists and biologists in recent years to synthesize new pyrazole derivatives as antiviral, antibacterial and anticancer agents. The current study focuses on molecular docking and dynamics studies of pyrazole derivatives against Nucleosidase and DNA gyrase B of Staphylococcus aureus. Molecular docking and dynamics studies reveal that some of these derivatives show better binding abilities than some of the current drugs available on the market.

Original language	English
Journal	Journal of Proteomics & Bioinformatics
Volume	8
Issue number	7
Pages (from-to)	142-148
Number of pages	7
ISSN	0974-276X
DOIs	https://doi.org/10.4172/jpb.1000362
Publication status	Published - 2015

Bibliographical note

© 2015 Jagadeesan G, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Keywords

Pyrazole derivatives
DNA gyrase B
Nucleosidase
S.aureus
Induced fit docking
Glide
Molecular dynamics
S.aureus infection

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abstract = "Pyrazole derivatives display a wide variety of biological activities such as antimicrobial, anti-inflammatory and anti-tumor activities. Its biological prominence has intrigued chemists and biologists in recent years to synthesize new pyrazole derivatives as antiviral, antibacterial and anticancer agents. The current study focuses on molecular docking and dynamics studies of pyrazole derivatives against Nucleosidase and DNA gyrase B of Staphylococcus aureus. Molecular docking and dynamics studies reveal that some of these derivatives show better binding abilities than some of the current drugs available on the market.",

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AU - Suresh, G.

AU - Krishnaswamy, Gunasekaran

AU - Aravindhan, S.

AU - Peters, Günther H.J.

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AB - Pyrazole derivatives display a wide variety of biological activities such as antimicrobial, anti-inflammatory and anti-tumor activities. Its biological prominence has intrigued chemists and biologists in recent years to synthesize new pyrazole derivatives as antiviral, antibacterial and anticancer agents. The current study focuses on molecular docking and dynamics studies of pyrazole derivatives against Nucleosidase and DNA gyrase B of Staphylococcus aureus. Molecular docking and dynamics studies reveal that some of these derivatives show better binding abilities than some of the current drugs available on the market.

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KW - DNA gyrase B

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KW - S.aureus

KW - Induced fit docking

KW - Glide

KW - Molecular dynamics

KW - S.aureus infection

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ER -

Pyrazole Based Inhibitors against Enzymes of Staphylococcus aureus: A Computational Study

Abstract

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Keywords

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