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
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