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Small-Scale Plasma Membrane Preparation for the Analysis of Candida albicans Cdr1-mGFPHis
Published on: June 13, 2021
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Target-based drug repurposing against Candida albicans-A computational modeling, docking, and molecular dynamic
Rashi Verma1,2, Dibyabhaba Pradhan3, Arnab Nayek4
1Department of Biosciences, Jamia Millia Islamia, New Delhi, India.
Journal of Cellular Biochemistry
|October 21, 2021
Summary
Drug repurposing offers a strategy against multidrug-resistant Candida albicans. This study identified Arbutamine as a promising antifungal candidate targeting TRR1, with potential broad-spectrum activity against Candida species.
Area of Science:
- Computational biology and bioinformatics
- Drug discovery and development
- Mycology and infectious diseases
Background:
- Multidrug-resistant Candida albicans poses a global health threat, particularly in immunocompromised patients with invasive candidiasis.
- Drug repurposing is an effective strategy for rapid management of life-threatening fungal infections.
Purpose of the Study:
- To computationally evaluate Food and Drug Administration (FDA)-approved drugs for potential repurposing against drug targets of Candida albicans.
- To identify novel drug candidates and understand their binding mechanisms with key fungal targets.
Main Methods:
- In silico modeling, refinement, and structural integrity evaluation of drug targets TRR1, TOM40, and YHB1 using PROCHECK, ERRAT, and PROSA.
- High-throughput virtual screening of 8815 FDA-approved drugs, followed by interaction and energy profile analysis.
- Molecular dynamic simulations, MM-PBSA, RMSD, radius of gyration, and Principal Component Analysis (PCA) to assess drug-target complex stability and interactions.
Main Results:
- Arbutamine (DB01102), Hydroxychloroquine (DB01611), and Carindacillin (DB09319) showed significant binding affinity to TRR1, TOM40, and YHB1, respectively.
- Molecular dynamics simulations identified crucial residues (e.g., Gln45, Thr119, Asp288 in TRR1) for stable drug-target interactions.
- Arbutamine-TRR1 complex demonstrated superior stability based on MM-PBSA, RMSD, and radius of gyration analyses, supported by PCA. Conserved TRR1 regions suggest Arbutamine's potential efficacy against multiple Candida species.
Conclusions:
- Arbutamine is a prioritized drug candidate for repurposing against Candida albicans, exhibiting strong binding and stability with the TRR1 target.
- The study provides valuable insights into developing novel antifungal strategies through drug repurposing and computational approaches.
- Experimental validation is essential to confirm the efficacy of Arbutamine against invasive candidiasis.
