Target Prediction of 5,10,15,20-Tetrakis(4'-Sulfonatophenyl)-Porphyrin Using Molecular Docking.
BCL-2 family protein
HSA
PDT
UV–vis absorption spectroscopy
binding affinity
cancer protein target
cancer therapy
in silico
molecular docking
Journal
Pharmaceutics
ISSN: 1999-4923
Titre abrégé: Pharmaceutics
Pays: Switzerland
ID NLM: 101534003
Informations de publication
Date de publication:
05 Nov 2022
05 Nov 2022
Historique:
received:
29
09
2022
revised:
26
10
2022
accepted:
03
11
2022
entrez:
11
11
2022
pubmed:
12
11
2022
medline:
12
11
2022
Statut:
epublish
Résumé
Photodynamic therapy has the potential to be a new and effective cancer treatment. Even if in vitro and in vivo research show promise, the molecular mechanism remains unclear. In this study, molecular docking simulations predict the binding affinity of the 5,10,15,20-tetrakis(4'-sulfonatophenyl)-porphyrin tetraammonium photosensitizer on several potential targets in photodynamic treatment. Our results indicate that this photosensitizer binds to several receptor targets, including B-cell lymphoma 2 (BCL-2) and other related proteins BCL-xL, MCL-1, or A1. The binding affinity of the porphyrin derivative with human serum albumin was determined using UV-vis absorption spectroscopy and predicted using molecular docking. We conclude that the studied porphyrin photosensitizer binds to human serum albumin and may inhibit the cancer cell line through its interactions with HIS and MET AA residues from BCL-2, MCL-1, and β-catenin receptors or through its low estimated free energy of binding when interacting with A1 and BCL-B receptors.
Identifiants
pubmed: 36365208
pii: pharmaceutics14112390
doi: 10.3390/pharmaceutics14112390
pmc: PMC9692331
pii:
doi:
Types de publication
Journal Article
Langues
eng
Subventions
Organisme : Ministry of Research, Innovation and Digitization
ID : PN-III-P2-2.1-PED-2019-4771, PN-III-P2-2.1-PED-2021-2866, PN-III-P2-2.1-PED-2019-5283, PN-III-P1-1.1-PD-2021-0225, PN-III-P4-ID-PCE-2020-0620, Nucleu Programme, ctr. No. 16N/08.02.2019.
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