Punicalagin Targets Atherosclerosis: Gene Expression Profiling of THP-1 Macrophages Treated with Punicalagin and Molecular Docking

Abstract

Atherosclerosis is an important cause of cardiovascular disorders worldwide. Natural botanical drugs have attracted attention due to their antioxidant, anti-inflammatory, and antiatherogenic properties in the treatment of atherosclerosis. Punicalagin is the major bioactive component of pomegranate peel, and has been shown to have antioxidant, anti-inflammatory, antiviral, anti proliferation, and anticancer properties. To explore its antiatherogenic properties at a molecular level, we investigated the genome-wide expression changes that occur in differentiated THP1 cells following treatment with a non-toxic dose of punicalagin. We also conducted a molecular docking simulation study to identify the molecular targets of punicalagin.

Utilização da Punica granatum L. na prevenção e tratamento da aterosclerose

“…De acordo com Huwait et al (2022), a punicalagina exerce seus efeitos também a nível molecular, conforme os métodos utilizados foram avaliadas mudanças na expressão gênica de macrófagos THP-1. Entre os testes realizados, foi feita a ancoragem molecular e observado que dos 20 genes estudados todos foram regulados positivamente em relação a atividades da punicalagina.…”

“…artigos, sendo eles(Benchagra et al, 2021),(Atrahimovich et al, 2016),(Manickam et al, 2022),(Aviram e Rosenblat, 2013),(Huwait et al, 2022),(Anwaier et al, 2021) e apenas 1 em português(Aviram et al, 2000), como apresentado no quadro a seguir (Quadro 1).…”

Identification of a hub gene VCL for atherosclerotic plaques and discovery of potential therapeutic targets by molecular docking

“…Molecular docking is an important method for drug discovery and has become a core computational approach in drug design to predict the binding affinity and provide the interactive mode [ 56 ]. In recent years, molecular docking combined with MD simulation has been utilized to identify the molecular targets of several potential major bioactive components for AS including punicalagin, quercetin and luteolin, which provide a basis for pharmacological research and clinical application for AS [ 57 – 59 ]. In the current study, we identified compound DB07117 combined with VCL protein stably, which indicated that compound DB07117 was a potential inhibitor of VCL protein.…”

Elucidating the Role of Pelargonidin-3-O-Glucoside on C1QL3, CYBB, and CYTIP Involved in Glucose Metabolism: An In Silico Approach

“…[ 11 ] The prepared protein structures and the ligand were utilized for the docking. [ 12 ] The docking software employed algorithms to predict the binding orientations and affinities of the ligand within the binding sites of the target proteins. The docking calculations considered various factors, including protein-ligand interactions, shape complementarity, and electrostatic potentials, to generate potential binding poses.…”