A Case Study on the Use of Binding Free Energies to Screen Inhibitors of Human Carbonic Anhydrase II.
2-[(S)-benzylsulfinyl]benzoic
6- hydroxy-2-thioxocoumarin
Acetazolamide
Acid MM/GBSA Binding Free Energy
Human Carbonic Anhydrase
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
16 05 2023
16 05 2023
Historique:
revised:
17
01
2023
received:
14
10
2022
medline:
17
5
2023
pubmed:
26
1
2023
entrez:
25
1
2023
Statut:
ppublish
Résumé
We present in this article a case study on the thermodynamics of binding to human carbonic anhydrase II (HCA II) by three well-known inhibitors, viz. (a) acetazolamide (AZM) that directly binds to the catalytic Zn(II) ion at the active site, (b) non-zinc binding 6-hydroxy-2-thioxocoumarin (FC5) (c) 2-[(S)-benzylsulfinyl]benzoic acid (3G1). In each case, the crystal structure or its analogue of inhibitor-bound HCA II has been used to perform classical molecular dynamics (MD) simulation in water till
Identifiants
pubmed: 36695108
doi: 10.1002/cphc.202200770
doi:
Substances chimiques
Carbonic Anhydrase II
EC 4.2.1.-
Carbonic Anhydrase Inhibitors
0
Acetazolamide
O3FX965V0I
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200770Subventions
Organisme : Indian Institute of Technology
Organisme : Science and Engineering Research Board (SERB), India
ID : CRG/2018/002005
Informations de copyright
© 2023 Wiley-VCH GmbH.
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