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Exploring lichen-derived compounds as potential anti-cervical cancer agents: an DFT and MD simulation analysis
Balasubramanian Murugesan1, Bharath Somasundram2, Gopinath Samykannu3
1Department of Biotechnology, K. S. Rangasamy College of Arts and Science (Autonomous), Tiruchengode, Tamilnadu India.
In Silico Pharmacology
|August 12, 2025
Summary
Lichen compounds like fumarprotocetraric acid, salazinic acid, and evernic acid show strong potential against cervical cancer. Computational studies reveal high binding affinities and stability, suggesting promising therapeutic applications.
Area of Science:
- Natural Product Chemistry
- Computational Biochemistry
- Oncology
Background:
- Lichen-derived compounds possess unique structures and bioavailability, showing promise for anti-cancer applications.
- Cervical cancer remains a significant global health concern, necessitating the exploration of novel therapeutic agents.
Purpose of the Study:
- To evaluate the anti-cancer efficacy of five lichen compounds (fumarprotocetraric acid, salazinic acid, evernic acid, sekikaic acid, lobaric acid) against cervical cancer.
- To investigate the molecular mechanisms underlying their therapeutic potential using computational methods.
Main Methods:
- Drug-likeness assessment using Lipinski's rule of five.
- Molecular docking simulations against ten cervical cancer target proteins.
- Density Functional Theory (DFT) for chemical reactivity analysis.
- Molecular Dynamics (MD) simulations and MMGBSA for complex stability assessment.
- ADME (Absorption, Distribution, Metabolism, and Excretion) profiling.
Main Results:
- Evernic acid, topotecan, and ifosfamide met Lipinski's rule of five criteria.
- Lichen compounds, particularly fumarprotocetraric acid, salazinic acid, and evernic acid, exhibited superior binding affinities to target proteins compared to standard drugs.
- Salazinic acid demonstrated high human intestinal absorption (89.35%), and DFT indicated high reactivity for fumarprotocetraric and salazinic acids.
- MD simulations showed enhanced stability for lichen-protein complexes, with the 2BIM-evernic acid complex exhibiting the highest binding energy.
Conclusions:
- Fumarprotocetraric acid, salazinic acid, and evernic acid demonstrate significant therapeutic potential against cervical cancer.
- These compounds exhibit favorable drug-like properties, high binding affinities, and enhanced complex stability.
- Further preclinical studies are warranted to validate their efficacy and explore their clinical application in cervical cancer treatment.
