In Silico Structural Modeling and Analysis of Interactions of
Amino Acids
/ chemistry
Antifungal Agents
/ chemistry
Azoles
/ chemistry
Basidiomycota
/ enzymology
Computer Simulation
Cytochrome P-450 Enzyme System
/ chemistry
Fluconazole
/ chemistry
Fungal Proteins
/ chemistry
Itraconazole
/ chemistry
Ligands
Models, Molecular
Phylogeny
Protein Binding
Protein Conformation
Substrate Specificity
CYP51
Cryptococcus neoformans
Tremellomycetes
cytochrome P450 monooxygenases
docking
drug-resistance
sterol 14α-demethylase
web-application
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
22 Jul 2021
22 Jul 2021
Historique:
received:
25
02
2021
revised:
21
05
2021
accepted:
25
05
2021
entrez:
7
8
2021
pubmed:
8
8
2021
medline:
17
8
2021
Statut:
epublish
Résumé
Cytochrome P450 monooxygenase CYP51 (sterol 14α-demethylase) is a well-known target of the azole drug fluconazole for treating cryptococcosis, a life-threatening fungal infection in immune-compromised patients in poor countries. Studies indicate that mutations in CYP51 confer fluconazole resistance on cryptococcal species. Despite the importance of CYP51 in these species, few studies on the structural analysis of CYP51 and its interactions with different azole drugs have been reported. We therefore performed in silico structural analysis of 11 CYP51s from cryptococcal species and other
Identifiants
pubmed: 34360577
pii: ijms22157811
doi: 10.3390/ijms22157811
pmc: PMC8346148
pii:
doi:
Substances chimiques
Amino Acids
0
Antifungal Agents
0
Azoles
0
Fungal Proteins
0
Ligands
0
Itraconazole
304NUG5GF4
Fluconazole
8VZV102JFY
Cytochrome P-450 Enzyme System
9035-51-2
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Research Foundation,South Africa
ID : 114159
Organisme : Polish National Science Centre (NCN)
ID : 2018/29/B/ST6/01989
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