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Molecular docking analysis of bioactive compounds from Mollugo cerviana (L.) SER with DHFR for antifungal activity
F Sherin Rebecca1, Rajamanickam Pon Nivedha2, R Sharmila3
1Department of Zoology, Jayaraj Annapackiam College for Women (Autonomous), Periyakulam, India.
Abstract:
Fungal infections have been increasing in recent years due to growing number of high-risk patients particularly immuno compromised hosts. Candida is the third- or fourth-most-common isolate in nosocomial bloodstream infections. The increase of fungal resistance to classical drugs, the treatment costs, and the fact that most available antifungal drugs have only fungistatic activity, justify the search for new strategies. Identification of therapeutic compounds from plants has been the centre of attraction ever since they were discovered. It is of interest to document the molecular docking analysis of bioactive compounds present in Mollugo cerviana (L.) SER with the DHFR protein target for antifungal activity. We show the optimal binding features of several compounds from the extract with in vivo and in vitro activities. Results of this showed that all compounds showed good antimicrobial activity and a very good antifungal activity against the target DHFR protein. So, these compounds may act as potential drug molecules after the experimental validation.
Insights
Rising fungal infections necessitate new treatments. Mollugo cerviana compounds show potent antifungal activity against the DHFR protein target, suggesting potential as novel drug molecules.
Area of Science:
- Mycology
- Pharmacology
- Computational Chemistry
Background:
- Increasing incidence of fungal infections, especially in immunocompromised individuals.
- Growing antifungal drug resistance and limitations of existing treatments (fungistatic activity, cost).
- Candida species are common causes of nosocomial bloodstream infections.
Purpose of the Study:
- To investigate the potential antifungal activity of bioactive compounds from Mollugo cerviana.
- To perform molecular docking analysis of these compounds against the Dihydrofolate Reductase (DHFR) protein target.
- To identify novel therapeutic strategies for fungal infections.
Main Methods:
- Phytochemical screening of Mollugo cerviana extract.
- In silico molecular docking simulations targeting the DHFR protein.
- In vitro and in vivo assessment of antimicrobial and antifungal activities.
Main Results:
- Several compounds from Mollugo cerviana demonstrated significant antimicrobial and antifungal activity.
- Molecular docking analysis revealed optimal binding features with the DHFR protein target.
- Compounds exhibited very good antifungal activity against the target protein.
Conclusions:
- Bioactive compounds from Mollugo cerviana show promising antifungal potential.
- These compounds may serve as lead molecules for developing new antifungal drugs.
- Further experimental validation is recommended to confirm their therapeutic efficacy.
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