Identification of Potential Compounds Against Leishmaniasis Targeting the Small Subunit of Leishmania Donovani Nuclear DNA Primase through Ligand Based Virtual Screening and Simulation Studies
Posted: 7 Feb 2020
Date Written: February 5, 2020
Leishmania donovani, causes leishmaniasis, a global health trouble with around 89 countries and its population under its risk. Replication initiation events have been instrumental in regulating the DNA duplication and as the small subunit of L. donovani nuclear DNA primase (Ld-PriS) inherits the catalytic site, it plays a vital role in DNA replication. This study targeted Ld-PriS for the first time as a potential drug target against Leishmania parasite. Comparative modeling and ligand-based virtual screening was performed with drug like molecules from the ZINC database using hybrid similarity recognition techniques. Top 150 ligands were docked against Ld-PriS using PyRx and iGEMDOCK softwares. Simulation studies up to 10 ns revealed two leads ZINC000009219046 and ZINC000025998119 bind with Ld-PriS throughout the simulation and there were no huge variations in their backbone suggesting that these two may play as potential lead compounds for developing new drug against leishmaniasis.
Keywords: Leishmaniasis, DNA Primase, DNA replication, Virtual screening, Docking
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