In silico Screening for Identification of Novel Anti-malarial Inhibitors by Molecular Docking, Pharmacophore Modeling and Virtual Screening
2015
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 multidrugresistant
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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
8
Citations
NaN
KQI