Molecular Docking and Pharmacokinetic Properties of Chrysin, Indole-3-carbinol, and Curcumin in the Biological Context of Plasmodium falciparum 3D7.

Background & objectives: Plasmodium falciparum is a protozoan parasite that causes malaria in humans. It is considered the most deadly species of Plasmodium that infects humans. Research continues to focus on understanding the biology and genetics of Plasmodium falciparum to develop new tools, vaccines, and treatments aimed at reducing the global burden of malaria caused by this deadly parasite.

Methods: In this study, three active compounds-chrysin, indole-3-carbinol, and curcumin-were optimized using Gaussian16, and a molecular docking study was conducted against Plasmodium falciparum 3D7, along with an evaluation of pharmacokinetic properties.

Results: Molecular docking studies indicated that the chrysin compound exhibits a stronger binding affinity to selected receptors of Plasmodium falciparum compared to the other compounds. Additionally, in-silico ADME screening was used to predict the pharmacological characteristics of acetyl-CoA reductase inhibitors and their metabolites.

Interpretation & conclusion: The findings predict that the chrysin compound exhibits better affinity with Plasmodium falciparum proteins, suggesting that this compound can effectively interact with specific targets within the parasite. It also highlights the favorable electrostatic interactions that contribute to its pharmacological effectiveness as an acetyl-CoA reductase inhibitor.