Study of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism

Rocha-Roa, Cristian; Cortes, Eliceo; Cuesta, Sebastián; Mora, José R.; Paz, José Luis Castro de; Flores-Sumoza, Máryury; Márquez, Edgar

doi:10.1016/j.compbiomed.2022.106403

Cited by 5 publications

(1 citation statement)

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“…The binding energy was then computed using the MMPBSA method to predict the binding affinity of Am1Gly against ERα. The MMPBSA approach is regarded as more advanced for calculating binding free energy [68]. To validate the molecular docking findings of the examined drugs and complexes such Am1Gly-ERα and 4OHT-ERα, the binding free energy (∆G Total ) was estimated using the MMPBSA approach.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Glycine-Conjugated α-Mangostins as Potential Estrogen Receptor Alpha (ERα) Antagonists through Pharmacophore Modeling, Docking Analysis, and Molecular Dynamics Simulations

Arifian,

Maharani,

Megantara

et al. 2024

Applied Sciences

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Natural compounds have demonstrated good biological activity when combined with certain amino acids. For example, a glycine-conjugated glycyrrhetinic acid exhibits heightened efficiency against MCF7 cancer cells. Consequently, a molecular modeling analysis is conducted to construct glycine-conjugated α-mangostins and investigate their potential. According to pharmacophore modeling using the ligand-based drug design technique, only two glycine-conjugated α-mangostins conform to the pharmacophore features. The docking simulation results show that the Am1Gly conjugate can interact with the estrogen receptor-α (ERα) with a binding energy of −10.91 kcal/mol. This interaction is further supported by molecular dynamics simulations performed over a 200 ns timeframe. Based on molecular dynamics modeling using the MMPBSA method, the binding affinity of Am1Gly (ΔGTotal = −48.79 kcal/mol) is determined. The results of this analysis indicate that Am1Gly might function as an antagonist to estrogen receptors.

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%