Detail publikace

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

Originální název

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

Anglický název

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

Jazyk

en

Originální abstrakt

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.

Anglický abstrakt

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.

BibTex


@inproceedings{BUT124732,
  author="Pavlína {Cicková} and Sudeep {Roy} and Ivo {Provazník}",
  title="Use of 3D QSAR Pharmacophore Modelling in the Research of Influenza",
  annote="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.",
  booktitle="4th International Conference on Chemical Technology",
  chapter="124732",
  howpublished="online",
  year="2016",
  month="april",
  pages="1--4",
  type="conference paper"
}