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Fall 2024 challenge: rejected after 3 months

Design of Compounds Targeting Plasmodium falciparum PKG from Alkaloidal Scaffold

Shadrach Eze, Department of Pharmaceutical and Medicinal Chemistry, College of Pharmacy, Afe Babalola University, Ado-Ekiti Nigeria, Ado-Ekiti, Nigeria

Thank you for the opportunity. I started out by compiling all the alkaloidal natural product compounds published in Uzor et al (2019) giving a total of 90 compounds. Using DoGSiteScorer®, I confirmed the active site and the allosteric sites of the Plasmodium Protein Kinase G (PKG) binding domains. I was not successful in screening the compounds against the target on the SEESAR® software probably due to my laptop capability issues. I once reached out to the IT support team but got little helpful feedback. However, I had to perform virtual screening using the Autodock® Vina suite on Pyrx® software in the initial screening of the compounds. There were no good hits and this is where I stopped.
After 3 months, Shadrach has achieved the following milestones:
  1. Thanks to scientists, the crystal structure of Plasmodium falciparum Protein kinase C co-crystalized with a ligand was deposited in PDB database in October 2024 making my site for the active site quiet easier
  2. I did not reach this milestone
  3. I did not reach this milestone