DNA topoisomerases are unique enzymes which play a major role in solving the topological problems associated with DNA molecule. Topoisomerase enzymes are highly expressed in cells which undergo rapid and uncontrolled cell divisions. Inhibition of this enzyme represents a major potential therapeutic approach for cancer. The computational tools that have allowed understanding the biological functions of Topoisomerase-II are being applied to understanding drug action. In this study, we have developed a quantitative pharmacophore model based on topoisomerase inhibitors collected from the literature. Molecular Docking Analysis was performed with AutoDock4 Software. Topoisomerase II (PDB-id 2RGR) was selected for finding its potent inhibitor. A comprehensive molecular modelling was performed to identify the pertinent features that could be used as a starting point for design of ligands with increased affinity and target selectivity. According to the pharmacophore mapping, the resulting pharmacophoric points could be used for the generation of new molecule that include all this point and hence will act as a better inhibitor for Topoisomerase II receptor.
| Published in | International Journal of Pharmacy and Chemistry (Volume 2, Issue 2) |
| DOI | 10.11648/j.ijpc.20160202.14 |
| Page(s) | 24-30 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2016. Published by Science Publishing Group |
Topoisomerases, Pharmacophore, Docking, Ligands
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APA Style
Deveeka Zamare, Shraddha Choudhary, Bishwambhar Mishra. (2016). Identification of Leads as Topoisomerase-II Inhibitors Using Pharmacophore Mapping. International Journal of Pharmacy and Chemistry, 2(2), 24-30. https://doi.org/10.11648/j.ijpc.20160202.14
ACS Style
Deveeka Zamare; Shraddha Choudhary; Bishwambhar Mishra. Identification of Leads as Topoisomerase-II Inhibitors Using Pharmacophore Mapping. Int. J. Pharm. Chem. 2016, 2(2), 24-30. doi: 10.11648/j.ijpc.20160202.14
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Download@article{10.11648/j.ijpc.20160202.14,
author = {Deveeka Zamare and Shraddha Choudhary and Bishwambhar Mishra},
title = {Identification of Leads as Topoisomerase-II Inhibitors Using Pharmacophore Mapping},
journal = {International Journal of Pharmacy and Chemistry},
volume = {2},
number = {2},
pages = {24-30},
doi = {10.11648/j.ijpc.20160202.14},
url = {https://doi.org/10.11648/j.ijpc.20160202.14},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijpc.20160202.14},
abstract = {DNA topoisomerases are unique enzymes which play a major role in solving the topological problems associated with DNA molecule. Topoisomerase enzymes are highly expressed in cells which undergo rapid and uncontrolled cell divisions. Inhibition of this enzyme represents a major potential therapeutic approach for cancer. The computational tools that have allowed understanding the biological functions of Topoisomerase-II are being applied to understanding drug action. In this study, we have developed a quantitative pharmacophore model based on topoisomerase inhibitors collected from the literature. Molecular Docking Analysis was performed with AutoDock4 Software. Topoisomerase II (PDB-id 2RGR) was selected for finding its potent inhibitor. A comprehensive molecular modelling was performed to identify the pertinent features that could be used as a starting point for design of ligands with increased affinity and target selectivity. According to the pharmacophore mapping, the resulting pharmacophoric points could be used for the generation of new molecule that include all this point and hence will act as a better inhibitor for Topoisomerase II receptor.},
year = {2016}
}
TY - JOUR T1 - Identification of Leads as Topoisomerase-II Inhibitors Using Pharmacophore Mapping AU - Deveeka Zamare AU - Shraddha Choudhary AU - Bishwambhar Mishra Y1 - 2016/10/28 PY - 2016 N1 - https://doi.org/10.11648/j.ijpc.20160202.14 DO - 10.11648/j.ijpc.20160202.14 T2 - International Journal of Pharmacy and Chemistry JF - International Journal of Pharmacy and Chemistry JO - International Journal of Pharmacy and Chemistry SP - 24 EP - 30 PB - Science Publishing Group SN - 2575-5749 UR - https://doi.org/10.11648/j.ijpc.20160202.14 AB - DNA topoisomerases are unique enzymes which play a major role in solving the topological problems associated with DNA molecule. Topoisomerase enzymes are highly expressed in cells which undergo rapid and uncontrolled cell divisions. Inhibition of this enzyme represents a major potential therapeutic approach for cancer. The computational tools that have allowed understanding the biological functions of Topoisomerase-II are being applied to understanding drug action. In this study, we have developed a quantitative pharmacophore model based on topoisomerase inhibitors collected from the literature. Molecular Docking Analysis was performed with AutoDock4 Software. Topoisomerase II (PDB-id 2RGR) was selected for finding its potent inhibitor. A comprehensive molecular modelling was performed to identify the pertinent features that could be used as a starting point for design of ligands with increased affinity and target selectivity. According to the pharmacophore mapping, the resulting pharmacophoric points could be used for the generation of new molecule that include all this point and hence will act as a better inhibitor for Topoisomerase II receptor. VL - 2 IS - 2 ER -
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