Current Topics in Medicinal Chemistry, volume 14, issue 17, pages 1990-2005
Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies
Publication type: Journal Article
Publication date: 2014-10-01
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor: 3.4
ISSN: 15680266, 18734294
Drug Discovery
General Medicine
Abstract
Among the topoisomerases, DNA gyrase belongs to the type II classes that catalysing DNA supercoiling or relaxation, catenation or decatenation, knotting or unknotting. It is one of the validated targets for anti-tubercular drug discovery and inhibitors from this group are also active against non-replicating, persistent mycobacteria, which might be important for shortening the duration of TB therapy. From past few years, extensive research was carried out towards potent DNA gyrase inhibitor design. The current review focuses on the most of potent series of DNA gyrase inhibitors and its structure activity relationships (SAR). The current manuscript also reports the current research on identification of potent DNA gyrase inhibitors using ligand based virtual screening approaches. The pharmacophore model was developed and validated against 65 known Mycobacterium smegmatics (MS) DNA Gyrase inhibitors. Validated pharmacophore model consists of HBA, HY, and RA features were essential for DNA Gyrase inhibition and this model was used to screen virtual screening to retrieve potential inhibitors from our in house database. Finally, 15 hits were ranked as potential leads based on pharmacophoric fit value and estimated activity. Furthermore, in-vitro enzymatic inhibition studies were performed for these 15 most promising candidates and these compounds were found to exhibit inhibition at 30 µM.
Citations by journals
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Anti-Infective Agents
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1 publication, 25%
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Drug Discovery Today
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Elsevier
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2 publications, 50%
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Bentham Science
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Bentham Science
1 publication, 25%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 25%
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1
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Saxena S. et al. Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies // Current Topics in Medicinal Chemistry. 2014. Vol. 14. No. 17. pp. 1990-2005.
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Saxena S., Janupally R., Jeankumar V., Yogeeswari P., Sriram D. Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies // Current Topics in Medicinal Chemistry. 2014. Vol. 14. No. 17. pp. 1990-2005.
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TY - JOUR
DO - 10.2174/1568026613666140929123833
UR - https://doi.org/10.2174%2F1568026613666140929123833
TI - Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies
T2 - Current Topics in Medicinal Chemistry
AU - Saxena, Shailendra
AU - Janupally, Renuka
AU - Jeankumar, Variam
AU - Yogeeswari, Perumal
AU - Sriram, Dharmarajan
PY - 2014
DA - 2014/10/01 00:00:00
PB - Bentham Science
SP - 1990-2005
IS - 17
VL - 14
SN - 1568-0266
SN - 1873-4294
ER -
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@article{2014_Saxena,
author = {Shailendra Saxena and Renuka Janupally and Variam Jeankumar and Perumal Yogeeswari and Dharmarajan Sriram},
title = {Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies},
journal = {Current Topics in Medicinal Chemistry},
year = {2014},
volume = {14},
publisher = {Bentham Science},
month = {oct},
url = {https://doi.org/10.2174%2F1568026613666140929123833},
number = {17},
pages = {1990--2005},
doi = {10.2174/1568026613666140929123833}
}
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MLA
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Saxena, Shailendra, et al. “Mycobacterial DNA GyrB Inhibitors: Ligand Based Pharmacophore Modelling and In Vitro Enzyme Inhibition Studies.” Current Topics in Medicinal Chemistry, vol. 14, no. 17, Oct. 2014, pp. 1990-2005. https://doi.org/10.2174%2F1568026613666140929123833.