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Abstract Title:

Alpha-mangostin as an inhibitor of GSK3β in triple-negative breast cancer.

Abstract Source:

J Biomol Struct Dyn. 2022 Apr 23:1-7. Epub 2022 Apr 23. PMID: 35465844

Abstract Author(s):

Citra Dewi, Adryan Fristiohady, Riezki Amalia, Edwin J Bunggulawa, Muchtaridi Muchtaridi

Article Affiliation:

Citra Dewi

Abstract:

Triple-negative breast cancer (TNBC) is a breast cancer subtype that does not express the estrogen receptor, the progesterone receptor, or the human epidermal growth factor receptor 2 and that is characterized by high invasiveness, high metastatic potential, and poor prognosis. TNBC lacks receptors and hence cannot be treated by using targeted therapies; as such, the therapeutic potential of Indonesian herbal plants against this disease is worth exploring. Herein, we explore the molecular docking and the molecular dynamics simulations ofα-mangostin on glycogen synthase kinase 3β (GSK3β; PDB ID: 4ACC). Our findings reveal that α-mangostin has a weaker binding affinity to GSK3β than the native ligand (-8.22kcal/mol), while the latter binds to GSK3β with a stronger binding affinity of -8.92kcal/mol. According to the binding site analysis, the hydrogen bonds of the native ligand on Asp133 and Arg141, whileα-mangostin only appeared to form a hydrogen bond on the enzyme's Asp133. On the other hand, α-mangostin shares similar docking sites with the native ligand (namely, Ile62, Phe67, Val70, and Thr138), thus leading to the conclusion that the native ligand and α-mangostin might share a similar molecular mechanism. The molecular dynamics simulation by using the molecular mechanics Poisson-Boltzmann and surface area (MM-PBSA) calculations' method shows that α-mangostin maintains a better affinity (with a value of ΔGTotal at -114.463kJ/mol) as compared with the native ligand (with a respectiveΔGTotal value of -75.158kJ/mol). Our findings are suggestive ofα-mangostin possessing a valuable potential as an anti-TNBC agent through GSK3β inhibition.Communicated by Ramaswamy H. Sarma.

Study Type : In Vitro Study

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