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High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

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Published on: May 5, 2014

Identification of novel VPS4 inhibitors using multi-tiered structure based virtual screening.

Abdus Samad¹, Mussa Yussuf Khamis¹, Peng Jin¹

¹College of Pharmaceutical Sciences, Southwest University, Chongqing, 400715, China.

Molecular Diversity

|November 25, 2025

Summary

Researchers identified a novel inhibitor, comp-23, targeting Vacuolar protein sorting 4 (VPS4), an enzyme linked to cancer. This discovery offers a promising avenue for developing new anticancer therapies by inhibiting VPS4 activity.

Keywords:

AAA-ATPase Molecular dynamic simulation Structure based virtual screening VPS4 inhibitors

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Last Updated: May 12, 2026

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Published on: November 22, 2024

Area of Science:

Biochemistry
Molecular Biology
Oncology

Background:

Vacuolar protein sorting 4 (VPS4) is an AAA-ATPase crucial for membrane remodeling.
VPS4 dysfunction is implicated in cancer progression and poor prognosis, highlighting its potential as an anticancer target.
Limited availability of VPS4 inhibitors necessitates the search for novel therapeutic agents.

Purpose of the Study:

To identify novel inhibitors of VPS4 using a structure-based virtual screening approach.
To evaluate the inhibitory potential of identified compounds against VPS4 enzymatic activity.
To elucidate the binding mechanism of the identified inhibitor with VPS4.

Main Methods:

Multi-tiered structure-based virtual screening.
Molecular dynamic simulations.
Pharmacokinetic analysis.
In vitro enzymatic assays.
Protein-ligand interaction profiling.

Main Results:

Identification of comp-23 as a novel VPS4 inhibitor.
Comp-23 demonstrated effective inhibition of VPS4B enzymatic activity with an IC50 of 12.84 ± 2.51 µM.
Molecular dynamics and interaction analysis revealed key binding residues in the ATP-binding site (Ala137, Gly177, Glu179, Asn279, His313).

Conclusions:

Comp-23 is a promising hit compound for further optimization.
The identified inhibitor provides a foundation for developing targeted VPS4-based cancer therapies.
Further studies are warranted to explore VPS4-related functions and therapeutic applications of comp-23.