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Published on: February 14, 2018
Projecting phytochemical bacoside A anti-mucorale agent: An in-silico and in-vitro assessment
Komal Tilwani1, Drashti Patel1, Prachi Soni1
1P D Patel Institute of Applied Sciences, CHARUSAT, Changa, 388421, Anand Gujarat, India.
Abstract:
Mucormycosis, a life-threatening fungal infection that primarily affects immunocompromised individuals.The protein family commonly observed in the fugus responsible for causing Mucormycosis. The attachment of spores to host cells surface, facilitated by a protein CotH, is a critical step for the invasion and progression of the disease. Therefore, CotH inhibitors have emerged as a promising therapeutic strategy for treating mucormycosis.This study presents a novel therapeutic target and ligand for controlling the growth of Mucorales. First, to identify potential CotH inhibitors, we surveyed a library antifungal compounds elaborated in AYUSearch database. Next, using machine learning-based algorithms we screend 20 potentials ligands, followed by structure-based molecular modelling and molecular trajectory analysis to identify the three most promising chemical constituents. In-vitro tube assays on selected Mucorales determined the minimum inhibitory concentrations (MIC) for screened chemotypes. The MIC assay revealed that Bacoside inhibits the growth and sporulation at 5 mg/ml concentrations, emerging as a probable CotH inhibitor. Further, the compound's toxicity was evaluated by adding it to the feed of C.elegans, and the finding suggests that the bacoside is reasonably safe at the studied concentration. The findings project bacoside A as a potential anti-mucorale lead compound that can be further validated with preclinical and clinical studies.
Insights
Researchers identified Bacoside as a potential inhibitor of CotH, a protein crucial for Mucormycosis fungal invasion. This finding offers a promising therapeutic strategy against this life-threatening infection in immunocompromised individuals.
Area of Science:
- Mycology and Infectious Diseases
- Computational Chemistry and Drug Discovery
Background:
- Mucormycosis is a severe fungal infection predominantly impacting immunocompromised individuals.
- The CotH protein facilitates fungal spore attachment to host cells, a critical step in disease progression.
- Inhibiting CotH presents a promising therapeutic avenue for mucormycosis treatment.
Purpose of the Study:
- To identify novel therapeutic targets and ligands for controlling Mucorales fungal growth.
- To discover potential inhibitors of the CotH protein involved in mucormycosis pathogenesis.
Main Methods:
- Screened a library of antifungal compounds from the AYUSearch database for potential CotH inhibitors.
- Utilized machine learning, structure-based molecular modeling, and molecular dynamics for ligand screening.
- Conducted in-vitro tube assays to determine minimum inhibitory concentrations (MIC) and evaluated compound toxicity in C. elegans.
Main Results:
- Identified three promising chemical constituents, with Bacoside showing significant inhibitory effects.
- Bacoside inhibited Mucorales growth and sporulation at 5 mg/ml, indicating its potential as a CotH inhibitor.
- Toxicity evaluation in C. elegans suggested Bacoside is reasonably safe at the tested concentrations.
Conclusions:
- Bacoside A emerges as a potential anti-mucorale lead compound.
- Further preclinical and clinical studies are warranted to validate Bacoside A's efficacy and safety.
