Phytochemical inhibitors from Leucas aspera against the target proteins induced by Trichophyton mentagrophytes using
Monalisha Giri1, Sagarika Parida1
1Department of Botany, School of Applied Sciences, Centurion University of Technology and Management, Bhubaneswar, Odisha, India.
Abstract:
Dermatophytosis is a cutaneous infection that is able to degrade the keratinized tissues of the animal/human body, like skin, nails, and hair, causing chronic or subacute infection with the contact of some specific fungal strains. Trichophyton mentagrophytes are the most potential fungal pathogen causing dermatophytoses. The present study focuses on computationally based in silico antifungal activity of selected phytocompounds of Leucas aspera (Willd.) Link. against dermatophytic fungus, T. mentagrophytes. Validation and screening of derived phytocompounds is performed using Lipinski rule of five and toxicity test through Protox-II. Five target genes involved in dermatophytosis, induced by T. mentagrophytes are retrieved from the UniProt Database, and the corresponding proteins such as glucan 1,3-beta-glucosidase ARB_02797, Probable class II chitinase ARB_00204, squalene monooxygenase, actin, and ubiquitin are selected for in silico study. Three-dimensional structures of the target protein were computationally determined and validated through modeling tools and techniques due to the lack of validated protein structures in the database. Then, these proteins are used for in silico molecular docking through the AutoDock Vina tool to find out the promising phytocompounds. This study could be utilized in designing more effective drugs against T. mentagrophytes. Based on this work, a plant-based natural alternative can be added to the treatment of dermatophytosis rather than synthetic supplements.
Insights
This study computationally screened Leucas aspera compounds against Trichophyton mentagrophytes, a key fungus causing dermatophytosis. Promising phytocompounds were identified for potential natural antifungal drug development.
Area of Science:
- Mycology
- Computational Chemistry
- Pharmacognosy
Background:
- Dermatophytosis is a fungal infection affecting keratinized tissues, often caused by Trichophyton mentagrophytes.
- Current treatments may have limitations, driving the search for novel antifungal agents.
- Leucas aspera is a plant with traditional medicinal uses, warranting investigation for antifungal properties.
Purpose of the Study:
- To computationally evaluate the in silico antifungal activity of Leucas aspera phytocompounds against Trichophyton mentagrophytes.
- To identify potential drug candidates from Leucas aspera for treating dermatophytosis.
- To explore natural alternatives to synthetic antifungal medications.
Main Methods:
- Phytocompounds from Leucas aspera were screened using Lipinski's rule of five and Protox-II for toxicity.
- Target proteins (glucan 1,3-beta-glucosidase, chitinase, squalene monooxygenase, actin, ubiquitin) were identified from UniProt.
- In silico molecular docking was performed using AutoDock Vina to assess binding affinities between phytocompounds and target proteins.
Main Results:
- Selected phytocompounds from Leucas aspera demonstrated potential antifungal activity against Trichophyton mentagrophytes in silico.
- Computational validation confirmed the drug-likeness and non-toxicity of promising compounds.
- Molecular docking identified specific phytocompounds with high binding affinity to key fungal proteins.
Conclusions:
- Leucas aspera possesses phytocompounds with significant in silico antifungal potential against dermatophytosis-causing fungi.
- These findings support the development of plant-based natural alternatives for dermatophytosis treatment.
- The study provides a computational basis for designing novel, effective antifungal agents derived from natural sources.
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