Musyoka, Thommas published the artcileSouth African abietane diterpenoids and their analogs as potential antimalarials: novel insights from hybrid computational approaches, SDS of cas: 100-70-9, the main research area is Plasmodium abietane diterpenoid antimalarial agent computational method; binding free energy; docking; dynamic residue interaction network; falcipains; molecular dynamics simulation.
Here, we utilize in silico approaches to screen 628 compounds from the South African natural sources to identify potential hits that can selectively inhibit the plasmodial proteases. Using docking studies, seven abietane diterpenoids, binding strongly to the plasmodial proteases, and three addnl. analogs from PubChem were identified. Important residues involved in ligand stabilization were identified for all potential hits through binding pose anal. and their energetic contribution determined by binding free energy calculations The identified compounds present important scaffolds that could be further developed as plasmodial protease inhibitors. Previous laboratory assays showed the effect of the seven diterpenoids as antimalarials. Here, for the first time, we demonstrate that their possible mechanism of action could be by interacting with falcipains and their plasmodial homologs. Dynamic residue network (DRN) anal. on the plasmodial proteases identified functionally important residues, including a region with high betweenness centrality, which had previously been proposed as a potential allosteric site in FP-2.
Molecules published new progress about Antimalarials. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, SDS of cas: 100-70-9.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts