Targeting with Structural Analogs of Natural Products the Purine Salvage Pathway in

Skimmianine Visceral Leishmaniasis drug discovery molecular docking simulation molecular dynamics simulation natural products virtual screening

Journal

Tropical medicine and infectious disease
ISSN: 2414-6366
Titre abrégé: Trop Med Infect Dis
Pays: Switzerland
ID NLM: 101709042

Informations de publication

Date de publication:
03 Feb 2024
Historique:
received: 30 11 2023
revised: 27 01 2024
accepted: 29 01 2024
medline: 23 2 2024
pubmed: 23 2 2024
entrez: 23 2 2024
Statut: epublish

Résumé

Visceral Leishmaniasis (VL) has a high death rate, with 500,000 new cases and 50,000 deaths occurring annually. Despite the development of novel strategies and technologies, there is no adequate treatment for the disease. Therefore, the purpose of this study is to find structural analogs of natural products as potential novel drugs to treat VL. We selected structural analogs from natural products that have shown antileishmanial activities, and that may impede the purine salvage pathway using computer-aided drug-design (CADD) approaches. For these, we started with the vastly studied target in the pathway, the adenine phosphoribosyl transferase (APRT) protein, which alone is non-essential for the survival of the parasite. Keeping this in mind, we search for a substance that can bind to multiple targets throughout the pathway. Computational techniques were used to study the purine salvage pathway from

Identifiants

pubmed: 38393130
pii: tropicalmed9020041
doi: 10.3390/tropicalmed9020041
pii:
doi:

Types de publication

Journal Article

Langues

eng

Subventions

Organisme : Catholic University of Santa María
ID : 7309-CU-2020
Organisme : Catholic University of Santa María
ID : 24150-R-2017
Organisme : Catholic University of Santa María
ID : 23824-R-2016
Organisme : Catholic University of Santa María
ID : 27574-R-2020
Organisme : Catholic University of Santa María
ID : 28048-R-2021

Auteurs

Haruna Luz Barazorda-Ccahuana (HL)

Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Católica de Santa María, Arequipa 04000, Peru.

Eymi Gladys Cárcamo-Rodriguez (EG)

Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Católica de Santa María, Arequipa 04000, Peru.
Facultad de Ciencias Farmacéuticas, Bioquímicas y Biotecnológicas, Universidad Católica de Santa María, Arequipa 04000, Peru.

Angela Emperatriz Centeno-Lopez (AE)

Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Católica de Santa María, Arequipa 04000, Peru.
Facultad de Ciencias Farmacéuticas, Bioquímicas y Biotecnológicas, Universidad Católica de Santa María, Arequipa 04000, Peru.

Alexsandro Sobreira Galdino (AS)

Laboratório de Biotecnologia de Microrganismos, Universidade Federal São João Del-Rei, Divinópolis 35501-296, MG, Brazil.

Ricardo Andrez Machado-de-Ávila (RA)

Programa de Pós-Graduação em Ciências da Saúde, Universidade do Extremo Sul Catarinense, Criciúma 88806-000, SC, Brazil.

Rodolfo Cordeiro Giunchetti (RC)

Laboratório de Biologia das Interações Celulares, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, MG, Brazil.
Instituto Nacional de Ciência e Tecnologia em Doenças Tropicais, INCT-DT, Salvador 40015-970, BA, Brazil.

Eduardo Antonio Ferraz Coelho (EAF)

Programa de Pós-Graduação em Ciências da Saúde: Infectologia e Medicina Tropical, Faculdade de Medicina, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, MG, Brazil.
Departamento de Patologia Clínica, COLTEC, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, MG, Brazil.

Miguel Angel Chávez-Fumagalli (MA)

Computational Biology and Chemistry Research Group, Vicerrectorado de Investigación, Universidad Católica de Santa María, Arequipa 04000, Peru.

Classifications MeSH