Molecular docking and pharmacokinetic properties of chrysin, indole-3-carbinol, and curcumin in the biological context of Plasmodium falciparum 3D7
Year: 2025
Type: article
Abstract: BACKGROUND OBJECTIVES: Plasmodium falciparum is a protozoan parasite that causes malaria in humans. It is considered as the deadliest species of Plasmodium that infects humans. Research continues to focus on understanding the biology and genetics of P. falciparum to develop new tools, vaccines, and treatments aimed at reducing the global burden of malaria caused by this 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 P. falciparum compared to the other compounds. Additionally, in silico ADME screening was used to predict the pharmacological characteristics of potential drugs and their metabolites. INTERPRETATION CONCLUSION: The findings predict that the chrysin compound exhibits better affinity with P. 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.
Source: Journal of Vector Borne Diseases
Author: Hani Alothaid
Institution: Al Baha University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4407592509