Use of 3D QSAR Pharmacophore Modelling in the Research of Influenza

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Use of 3D QSAR Pharmacophore Modelling in the Research of Influenza

Popis výsledku v původním jazyce

Influenza is a grave infectious disease, which is life-threatening especially in children, golden ager and immunocompromised patients. In addition to immunization, the development of new anti-influenza agents epitomizes a crucial defence stratagem to combat periodic and pandemic influenza strains. At present most consideration is waged to the advance of inhibitors of influenza neuraminidase, which has been recognized as a key drug target for the prophylaxis and treatment of influenza infections. However, the advent of drug-resistant influenza variants highlights the need of unceasingly innovative strategies for the development of new drugs with value-added antiviral effects, higher safety and increased tolerability. A pharmacophore is a set of structural features in a ligand that are directly related to the ligand's recognition at a receptor site and its biological activity. In the current work, 3D pharmacophore based mapping is performed for Influenza A neuraminidase complexed with zanamivir, oseltamivir and peramivir drugs. The study focusses to identify the important pharmacophoric features present in the active site responsible for hydrogen bonding with the drugs. The study will be extended to study the mutational aspects in the protein with respect to the change in the pharmacophore features that is responsible for multi-drug resistance.

Název v anglickém jazyce

Use of 3D QSAR Pharmacophore Modelling in the Research of Influenza

Popis výsledku anglicky

Influenza is a grave infectious disease, which is life-threatening especially in children, golden ager and immunocompromised patients. In addition to immunization, the development of new anti-influenza agents epitomizes a crucial defence stratagem to combat periodic and pandemic influenza strains. At present most consideration is waged to the advance of inhibitors of influenza neuraminidase, which has been recognized as a key drug target for the prophylaxis and treatment of influenza infections. However, the advent of drug-resistant influenza variants highlights the need of unceasingly innovative strategies for the development of new drugs with value-added antiviral effects, higher safety and increased tolerability. A pharmacophore is a set of structural features in a ligand that are directly related to the ligand's recognition at a receptor site and its biological activity. In the current work, 3D pharmacophore based mapping is performed for Influenza A neuraminidase complexed with zanamivir, oseltamivir and peramivir drugs. The study focusses to identify the important pharmacophoric features present in the active site responsible for hydrogen bonding with the drugs. The study will be extended to study the mutational aspects in the protein with respect to the change in the pharmacophore features that is responsible for multi-drug resistance.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

4th International Conference on Chemical Technology

ISBN

978-80-86238-91-3

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

529-533

Název nakladatele

Neuveden

Místo vydání

neuveden

Místo konání akce

Mikulov

Datum konání akce

25. 4. 2016

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

000579333500095