PMID: 25741881Mar 6, 2015Paper

In silico Screening for Identification of Novel Anti-malarial Inhibitors by Molecular Docking, Pharmacophore Modeling and Virtual Screening

Medicinal Chemistry
Sidra BatoolMohammad Amjad Kamal

Abstract

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. 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. 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. 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 importan...Continue Reading

Citations

Jan 15, 2017·Malaria Journal·Jeremy N BurrowsTimothy N C Wells
Jun 16, 2021·Journal of Biomolecular Structure & Dynamics·Vivek K VyasManjunath Ghate
Feb 26, 2016·Journal of Medicinal Chemistry·John J Irwin, Brian K Shoichet

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