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Related Concept Videos

Antifungal Agents01:15

Antifungal Agents

Amphotericin B is a broad-spectrum antifungal agent that exploits structural differences between fungal and mammalian cell membranes. Its amphipathic structure—featuring a hydrophobic polyene-lactone ring and a hydrophilic region containing mycosamine and carboxylic acid groups—enables selective binding to ergosterol, a sterol predominantly found in fungal plasma membranes. This selective interaction underlies the drug’s antifungal activity, although weak binding to cholesterol contributes to...
Pharmacogenomics: Identification of New Drug Targets01:29

Pharmacogenomics: Identification of New Drug Targets

Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...
Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...

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Related Experiment Video

Updated: Jun 13, 2026

Application of Membrane and Cell Wall Selective Fluorescent Dyes for Live-Cell Imaging of Filamentous Fungi
07:44

Application of Membrane and Cell Wall Selective Fluorescent Dyes for Live-Cell Imaging of Filamentous Fungi

Published on: November 28, 2019

Identification of GPI-Anchored Wall Transfer Protein 1 Modulators for Fungal Infections Through Generative AI and

Ibrahim A Alsarra1, Rupesh Chikhale2, Abdullah M Al-Mohizea1

  • 1Department of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.

International Journal of Molecular Sciences
|June 12, 2026
PubMed
Summary

Researchers identified novel drug candidates targeting GWT1, an enzyme essential for fungal cell wall integrity and virulence. These AI-discovered molecules show potential as new therapeutics for invasive fungal infections.

Keywords:
GPI-anchored wall transfer protein 1SilicoXplorefungal infectionsgenerative artificial intelligencemachine learningvirtual screening

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Last Updated: Jun 13, 2026

Application of Membrane and Cell Wall Selective Fluorescent Dyes for Live-Cell Imaging of Filamentous Fungi
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Live-cell Imaging of Fungal Cells to Investigate Modes of Entry and Subcellular Localization of Antifungal Plant Defensins

Published on: December 24, 2017

Area of Science:

  • Biochemistry
  • Medicinal Chemistry
  • Computational Biology

Background:

  • Glycosylphosphatidylinositol (GPI)-anchored wall transfer protein 1 (GWT1) is a fungal-specific enzyme critical for GPI anchor biosynthesis.
  • This process is vital for fungal cell wall integrity, biofilm formation, and virulence, making GWT1 a potential therapeutic target.

Purpose of the Study:

  • To identify novel small molecules that inhibit GWT1 activity.
  • To develop potential therapeutic agents for treating invasive fungal infections.

Main Methods:

  • AI-driven virtual screening of over 60,000 molecules using REINVENT4, ADMET-AI, and GNINA.
  • In silico analysis including molecular docking, DeepSA for synthesizability, PharmacoNet for pharmacophores, molecular dynamics (MD), and density functional theory (DFT).

Main Results:

  • 6,190 compounds were docked against GWT1, with 315 showing superior predicted binding energies.
  • Four lead candidates (AF_M1-AF_M4) were prioritized based on synthesizability, pharmacophoric features, stable MD simulations, and favorable DFT electronic properties.
  • The identified molecules demonstrated stable binding and favorable electronic characteristics.

Conclusions:

  • The prioritized AI-generated molecules represent promising lead candidates for novel antifungal drug development.
  • These compounds hold potential as new therapeutic agents against invasive fungal infections, pending further validation.