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Flavonoids as Dual Inhibitors of MELK and LYN Kinases in Cervical Cancer: An In Silico Molecular Docking Analysis
Khalid Zoghebi1, Abdulmajeed M Jali2
1Department of Pharmaceutical Chemistry, College of Pharmacy, Jazan University, Jazan, 45142, Saudi Arabia.
Introduction:
Cervical cancer (CC) is among the most prevalent cancers affecting women globally, with a substantial number of deaths reported annually. Despite advancements in treatment, the persistently high mortality rate underscores the urgent need for novel and effective therapeutic strategies.
Methods:
This study screened a library of 240 flavonoids against maternal embryonic leucine zipper kinase (MELK) and LYN using molecular docking methods to achieve precise calculations. These proteins play critical roles in CC progression, and their simultaneous inhibition could mark a significant step forward in multitargeted drug design.
Results:
Molecular docking revealed binding affinities ranging from -10.0649 to -8.14296 kcal/mol for MELK and -10.2748 to -8.5237 kcal/mol for LYN. The screening process was complemented by pharmacokinetics and interaction fingerprinting analyses, which confirmed that the flavonoids effectively bound to optimal sites, forming stable complexes through multiple interactions. Molecular dynamics simulations extended to 100 ns further validated the stability of these protein-ligand complexes.
Discussion:
The findings indicate that the top-ranked compounds exhibit strong binding affinities and stable interactions, highlighting their potential as multitargeted therapeutic agents against CC.
Conclusion:
These findings set the stage for future experimental and clinical studies to validate our results and facilitate the development of novel, flavonoid-based therapeutic strategies against cervical cancer, potentially revolutionizing the treatment landscape of this disease.
Insights
This study identified potent flavonoids that effectively bind to MELK and LYN, crucial targets in cervical cancer (CC) progression. These findings pave the way for developing novel, multitargeted flavonoid-based therapies to combat CC.
Area of Science:
- Oncology
- Pharmacology
- Computational Chemistry
Background:
- Cervical cancer (CC) remains a leading global health concern for women, with high mortality rates necessitating innovative treatments.
- Current therapeutic strategies for CC require enhancement due to persistent high mortality rates.
Purpose of the Study:
- To identify novel flavonoid compounds with potential therapeutic applications against cervical cancer.
- To explore the multitargeted inhibition of maternal embryonic leucine zipper kinase (MELK) and LYN, key proteins in CC progression.
Main Methods:
- A library of 240 flavonoids was screened using molecular docking against MELK and LYN.
- Pharmacokinetics, interaction fingerprinting, and 100 ns molecular dynamics simulations were employed to assess binding affinities and complex stability.
Main Results:
- Molecular docking revealed significant binding affinities for flavonoids against MELK and LYN, with values ranging from -8.14 to -10.27 kcal/mol.
- Pharmacokinetic and simulation analyses confirmed stable interactions and optimal binding site engagement of the top flavonoid compounds.
- The identified flavonoids demonstrated strong binding affinities and stable interactions with both MELK and LYN.
Conclusions:
- The study highlights promising flavonoid compounds as potential multitargeted therapeutic agents for cervical cancer.
- These findings provide a foundation for future experimental validation and the development of novel flavonoid-based CC treatments.
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