title: Role of quassinoids as potential antimalarial agents: An in silico approach.
abstract: BACKGROUND
  Malaria is an infection caused by mosquitoes in human beings which can be dangerous if untreated. A well known plant product, quassinoids are known to have antimalarial activity. These bioactive phytochemicals belong to the triterpene family. Quassinoids are used in the present study to act against malarial dihydrofolate reductase (Pf-DHFR), a potential antimalarial target. Nevertheless, viṣama jvara (~malaria) has been treated with the bark of Cinchona since a long time.
  
  
  OBJECTIVE
  The aim of the present experiment is to perform the protein-ligand docking for Pf- DHFR and Quassinoids and study their binding affinities.
  
  
  METHODS
  The software used for the present study is the discovery studio (Accelrys 2.1), Protein Data Bank (PDB), and Chemsketch.
  
  
  METHODS
  The protein for the present study was imported from protein data bank with the PDB Id, 4dpd and was prepared for docking. The ligands used for the study are the quassinoids. They were drawn using chemsketch and the 3D structures were generated. The docking was done subsequently.
  
  
  METHODS
  Molecular modeling technique was used for the protein-ligand docking analysis.
  
  
  RESULTS
  The docking results showed that the Quassinoids Model_1 showed the highest dock score of 40.728.
  
  
  CONCLUSIONS
  The present study proves the promising potential of quassinoids as novel drugs against malaria. The dock results conclude that the quassinoids can be adopted as an alternative drug against malaria.
authors: Department of Biochemistry, Cachet Labs, Yousufguda, Hyderabad, Telangana, India.
authors: Shailima
authors: S
authors: Rampogu
keywords: 4dpd; P. falciparum; malaria; protein-ligand docking; quassinoids