Evaluating the therapeutic potential of 4-hydroxyflavanes diastereomers derivatives against (MetAP2) for anti-cancer therapy: a molecular docking study
-
Thinhinane Hamache
,
Nasser Belboukhari
,
Khaled Sekkoum
and
Mohammed El Amin Zaid
Abstract
The 4-hydroxyflavanes are derived from flavanones through a condensation reaction with a primary amine; therefore, the 4-hydroxyflavanes derivatives have been shown to have key biological actions such as aldose reductase inhibition, cancer chemoprevention, antibacterial and anti-inflammatory effects. In this study, we investigated the molecular docking interactions between 2-phenyl-4 (phenylamino)chroman-4-ol, 4-((3-chlorophenyl) amino)-2-phenylchroman-4-ol and 4-((3-methoxyphenyl) amino)-2-phenylchroman-4-ol diastereomers with methionine aminopeptidase II (MetAP2) which is an enzyme that is essential for tissue healing and cancer progression in humans, in order to find novel antiangiogenic agents. The molecular docking program used in this work was Moe software. The binding affinity composed of (MetAP2) with 4-((3-methoxyphenyl) amino)-2-phenylchroman-4-ol diastereomers derivatives (RR, RS, SR, SS) were found to be the most stable, with the free energy of −7.06, −7.85, −7.44, and −7.82 kcal/mol docking score and the RMSD 1.77, 1.24, 1.93 and 1.41 respectively; specifically, the RS configuration. The findings provide insights into the potential efficacy of 4-hydroxyflavanes derivatives as a (MetAP2) inhibitor, which could have implications for the development of novel cancer therapeutics.
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Research ethics: Not applicable.
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Informed consent: Informed consent was obtained from all individuals included in this study.
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Author contributions: Conceptualization: Nasser BELBOUKHARI, Thinhinane Hamache. Methodology: Thinhinane Hamache. Validation: Nasser BELBOUKHARI, Khaled SEKKOUM. Formal analysis: Mohammed El Amin Zaid.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: The authors state no conflict of interest.
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Research funding: None declared.
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Data availability: All data generated or analyzed during this study are included in this published article.
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© 2025 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Research Articles
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- Numerical simulation of R134a evaporation in a cold water production system
- Implementing a radial basis function model to anticipate the outcomes of the gasification
- Sensitivity analysis and optimization of the whole process of continuous catalytic reforming for Persian gulf star oil company using an optimized data-driven model with tuned parameters
- Evaluating the therapeutic potential of 4-hydroxyflavanes diastereomers derivatives against (MetAP2) for anti-cancer therapy: a molecular docking study
- Enhanced cryogenic distillation column identification for methane separation: a hybrid artificial neural network approach
- Natural Gas and hydrogen blending: a perspective on numerical modeling and CFD analysis for transient and steady-state scenarios
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Articles in the same Issue
- Frontmatter
- Research Articles
- Cogeneration system’s energy performance improvement by using P-graph and advanced process control
- Numerical simulation of R134a evaporation in a cold water production system
- Implementing a radial basis function model to anticipate the outcomes of the gasification
- Sensitivity analysis and optimization of the whole process of continuous catalytic reforming for Persian gulf star oil company using an optimized data-driven model with tuned parameters
- Evaluating the therapeutic potential of 4-hydroxyflavanes diastereomers derivatives against (MetAP2) for anti-cancer therapy: a molecular docking study
- Enhanced cryogenic distillation column identification for methane separation: a hybrid artificial neural network approach
- Natural Gas and hydrogen blending: a perspective on numerical modeling and CFD analysis for transient and steady-state scenarios
- Simulation and optimization of Venturi type bubble generator to improve cavitation
