Cheminformatics-driven discovery of hit compounds against <i>Paracoccidioides</i> spp.-Reference-Cited by-同舟云学术

Cheminformatics-driven discovery of hit compounds against Paracoccidioides spp.

Published:2023-09 Issue:17 Volume:15 Page:1553-1567
ISSN:1756-8919
Container-title:Future Medicinal Chemistry
language:en
Short-container-title:Future Medicinal Chemistry

Author:

de Oliveira Amanda Alves¹²^ORCID,Carmo Silva Lívia do²^ORCID,Neves Bruno Junior³^ORCID,Fiaia Costa Vinícius Alexandre³^ORCID,Muratov Eugene N⁴⁵^ORCID,Andrade Carolina Horta⁶^ORCID,de Almeida Soares Célia Maria²^ORCID,Alves Vinicius M⁴⁶^ORCID,Pereira Maristela²^ORCID

Affiliation:

1. Institute of Tropical Pathology & Public Health, Federal University of Goiás, Goiânia, 74690-900, Brazil

2. Laboratory for Molecular Biology, Institute of Biological Sciences, Federal University of Goiás, 74690-900, Brazil

3. Laboratory of Cheminformatics, Faculty of Pharmacy, Federal University of Goiás, 74690-900, Brazil

4. Laboratory for Molecular Modeling, Division of Chemical Biology & Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, NC 27599, USA

5. Department of Pharmaceutical Sciences, Federal University of Paraiba, Joao Pessoa, 58051-900, Brazil

6. Laboratory for Molecular Modeling & Design, Faculty of Pharmacy, Federal University of Goiás, 74690-900, Brazil

Abstract

Aims: The development of safe and effective therapies for treating paracoccidioidomycosis using computational strategies were employed to discover anti- Paracoccidioides compounds. Materials & methods: We 1) collected, curated and integrated the largest library of compounds tested against Paracoccidioides spp.; 2) employed a similarity search to virtually screen the ChemBridge database and select nine compounds for experimental evaluation; 3) performed an experimental evaluation to determine the minimum inhibitory concentration and minimum fungicidal concentration as well as cytotoxicity; and 4) employed computational tools to identify potential targets for the most active compounds. Seven compounds presented activity against Paracoccidioides spp. Conclusion: These compounds are new hits with a predicted mechanisms of action, making them potentially attractive to develop new compounds.

Publisher

Future Science Ltd

Subject

Drug Discovery,Pharmacology,Molecular Medicine

Link

https://www.future-science.com/doi/pdf/10.4155/fmc-2022-0288

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