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Structure-based virtual screening to identify novel carnitine acetyltransferase activators.

Rosella Ombrato¹, Lara Console², Benedetta Righino¹

¹Department of Basic Biotechnological Sciences, Intensivological and Perioperative Clinics, Università Cattolica del Sacro Cuore, Largo F. Vito 1, 00168, Roma, Italy.

Journal of Molecular Graphics & Modelling

|August 8, 2020

Summary

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Researchers discovered novel carnitine acetyltransferase (CAT) activators for fibrosis treatment. Structure-based virtual screening identified promising compounds for further drug development.

Area of Science:

Biochemistry
Pharmacology
Drug Discovery

Background:

Fibrosis is a pathological condition involving excessive deposition of extracellular matrix.
Carnitine acetyltransferase (CAT) is a potential therapeutic target for treating fibrosis.
Current therapeutic strategies for fibrosis are limited.

Purpose of the Study:

To identify novel activators of Carnitine acetyltransferase (CAT) as a potential anti-fibrotic therapy.
To utilize structure-based virtual screening and molecular dynamics simulations for drug discovery.
To validate computational findings through in vitro experimental testing.

Main Methods:

A large library of 13 million drug-like molecules was filtered to 10,000 compounds.
Structure-based virtual screening and molecular docking were employed to identify potential CAT activators.

Keywords:

Curcumin Fibrosis Molecular docking Molecular dynamics simulations Virtual hits

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Molecular dynamics simulations were used to assess binding modes and complex stability.

In vitro experimental testing was performed to validate computational predictions.

Main Results:

Three hit compounds exhibiting promising CAT activating activity were identified.
The identified compounds demonstrated stable binding to the CAT active site.
These compounds can serve as scaffolds for further structural optimization.
This study represents the first report of discovering CAT activators via structure-based virtual screening.

Conclusions:

Structure-based virtual screening is an effective strategy for identifying novel drug candidates.
The identified CAT activators hold potential for developing new anti-fibrotic therapies.
Further structural optimization of these hit compounds is warranted to enhance their therapeutic efficacy.