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Interplay of precision therapeutics and MD study: Calocybe indica’s potentials against cervical cancer and its interaction with VEGF via octadecanoic acid

Summary

Researchers discovered that an extract from the Calocybe indica mushroom effectively kills cervical cancer cells while leaving healthy immune cells unharmed. Using computer simulations, they identified that a compound in this mushroom called octadecanoic acid strongly binds to and blocks VEGF, a protein that helps cancer cells grow and spread. The extract reduced cancer cell movement by 50% and prevented cancer cells from forming colonies, suggesting this mushroom could become a new treatment option for cervical cancer.

Background

Cervical cancer remains a significant health burden, particularly in low- and middle-income countries. Current therapeutic approaches face economic and toxicity challenges, prompting exploration of complementary alternative medicine. Calocybe indica, a mushroom with recognized medicinal properties, has been traditionally used for various health benefits.

Objective

This study aimed to evaluate the therapeutic efficacy of aqueous crude extract (ACE) of Calocybe indica against cervical cancer (SiHa cells, HPV16+) and to elucidate the molecular interactions between octadecanoic acid (identified in ACE) and VEGF using molecular dynamics simulations.

Results

ACE demonstrated significant anti-proliferative effects on SiHa cells (IC50: 427.5 ± 12.5 μg/mL, 68.5% inhibition) while stimulating healthy PBMC proliferation. ACE reduced cell migration by 50% and colony formation by approximately 50%. Molecular docking revealed octadecanoic acid had superior binding affinity to VEGF (-10.17 kcal/mol), confirmed by MD simulations showing stable complex formation with RMSD stabilizing at 1.6 Å and consistent hydrogen bonding.

Conclusion

Calocybe indica demonstrates significant therapeutic potential against cervical cancer through selective cytotoxicity, anti-migratory effects, and apoptosis induction. The identified compound octadecanoic acid shows strong molecular interactions with VEGF, supporting its role as an anticancer agent. These findings warrant further clinical exploration of precision therapeutics incorporating C. indica compounds.
  • Published in:Journal of Cellular and Molecular Medicine,
  • Study Type:In vitro Experimental Study with Computational Analysis,
  • Source: PMID: 38652115, DOI: 10.1111/jcmm.18302
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