In silico Screening for Identification of Novel Anti-malarial Inhibitors by Molecular Docking, Pharmacophore Modeling and Virtual Screening.
Med Chem
; 11(7): 687-700, 2015.
Article
en En
| MEDLINE
| ID: mdl-25741881
ABSTRACT
OBJECTIVE:
Drug resistance from affordable drugs has increased the number of deaths from malaria globally. This problem has raised the requirement to design new drugs against multidrug-resistant Plasmodium falciparum parasite.METHODS:
In the current project, we have focused on four important proteins of Plasmodium falciparum and used them as receptors against a dataset of four anti-malarial drugs. In silico analysis of these receptors and ligand dataset was carried out using Autodock 4.2. A pharmacophore model was also established using Ligandscout.RESULTS:
Analysis of docking experiments showed that all ligands bind efficiently to four proteins of Plasmodium falciparum. We have used ligand-based pharmacophore modeling and developed a pharmacophore model that has three hydrophobic regions, two aromatic rings, one hydrogen acceptor and one hydrogen donor. Using this pharmacophore model, we have screened a library of 50,000 compounds. The compounds that shared features of our pharmacophore model and exhibited interactions with the four proteins of our receptors dataset are short-listed.CONCLUSION:
As there is a need of more anti-malarial drugs, therefore, this research will be helpful in identifying novel anti-malarial drugs that exhibited bindings with four important proteins of Plasmodium falciparum. The hits obtained in this study can be considered as useful leads in anti-malarial drug discovery.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Simulación del Acoplamiento Molecular
/
Antimaláricos
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Límite:
Humans
Idioma:
En
Revista:
Med Chem
Asunto de la revista:
QUIMICA
Año:
2015
Tipo del documento:
Article