dc.contributor.author | Melagraki, G. | en |
dc.contributor.author | Afantitis, Antreas | en |
dc.contributor.author | Sarimveis, H. | en |
dc.contributor.author | Koutentis, Panayiotis Andreas | en |
dc.contributor.author | Markopoulos, J. | en |
dc.contributor.author | Igglessi-Markopoulou, O. | en |
dc.creator | Melagraki, G. | en |
dc.creator | Afantitis, Antreas | en |
dc.creator | Sarimveis, H. | en |
dc.creator | Koutentis, Panayiotis Andreas | en |
dc.creator | Markopoulos, J. | en |
dc.creator | Igglessi-Markopoulou, O. | en |
dc.date.accessioned | 2019-11-21T06:21:26Z | |
dc.date.available | 2019-11-21T06:21:26Z | |
dc.date.issued | 2007 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55846 | |
dc.description.abstract | This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity patterns are investigated for the selected compounds and then structural modifications are proposed to afford novel active patterns. An accurate and reliable QSAR model involving five descriptors that is able to predict successfully the HCV inhibitory potency against genotype 1 HCV polymerase is presented. Furthermore, the effects of various structural modifications on biological activity are investigated and biological activities of novel structures are estimated using the developed QSAR model. More specifically a search for optimized pharmacophore patterns by insertions, substitutions, and ring fusions of pharmacophoric substituents of the main building block scaffolds is described. The detection of the domain of applicability defines compounds whose estimations can be accepted with confidence. © 2007 Elsevier Ltd. All rights reserved. | en |
dc.source | Bioorganic and Medicinal Chemistry | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-35148878798&doi=10.1016%2fj.bmc.2007.08.036&partnerID=40&md5=925f33b750cde757561787f3dc49b532 | |
dc.subject | Computer Simulation | en |
dc.subject | article | en |
dc.subject | controlled study | en |
dc.subject | genotype | en |
dc.subject | unclassified drug | en |
dc.subject | nonhuman | en |
dc.subject | drug screening | en |
dc.subject | Hepatitis C virus | en |
dc.subject | Enzyme Inhibitors | en |
dc.subject | Microbial Sensitivity Tests | en |
dc.subject | Drug Design | en |
dc.subject | enzyme activity | en |
dc.subject | Linear Models | en |
dc.subject | HCV | en |
dc.subject | gene insertion | en |
dc.subject | Ligands | en |
dc.subject | Molecular Structure | en |
dc.subject | Inhibitory Concentration 50 | en |
dc.subject | drug potency | en |
dc.subject | Viral Nonstructural Proteins | en |
dc.subject | virus inhibition | en |
dc.subject | QSAR | en |
dc.subject | quantitative structure activity relation | en |
dc.subject | Quantitative Structure-Activity Relationship | en |
dc.subject | Virtual screening | en |
dc.subject | biological activity | en |
dc.subject | virus enzyme | en |
dc.subject | drug identification | en |
dc.subject | enzyme structure | en |
dc.subject | pharmacophore | en |
dc.subject | Stereoisomerism | en |
dc.subject | benzothiadiazine derivative | en |
dc.subject | Benzothiadiazines | en |
dc.subject | Databases, Factual | en |
dc.subject | hepatitis c virus polymerase | en |
dc.subject | Ligand-based design | en |
dc.subject | n 1 (3 methylbutyl) 4 hydroxy 1,8 naphthyridon 3 yl benzothiadiazine derivative | en |
dc.subject | n 1 benzyl | en |
dc.title | Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1016/j.bmc.2007.08.036 | |
dc.description.volume | 15 | |
dc.description.issue | 23 | |
dc.description.startingpage | 7237 | |
dc.description.endingpage | 7247 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :40</p> | en |
dc.source.abbreviation | Bioorg.Med.Chem. | en |
dc.contributor.orcid | Koutentis, Panayiotis Andreas [0000-0002-4652-7567] | |
dc.contributor.orcid | Afantitis, Antreas [0000-0002-0977-8180] | |
dc.contributor.orcid | Igglessi-Markopoulou, O. [0000-0002-7683-8526] | |
dc.gnosis.orcid | 0000-0002-4652-7567 | |
dc.gnosis.orcid | 0000-0002-0977-8180|0000-0002-7683-8526 | |