Target Prediction of 5,10,15,20-Tetrakis(4'-Sulfonatophenyl)-Porphyrin Using Molecular Docking.
Ana-Maria UdreaAndra DinacheAngela StaicuSperanta AvramPublished in: Pharmaceutics (2022)
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.
Keyphrases
- photodynamic therapy
- molecular docking
- human serum albumin
- molecular dynamics simulations
- fluorescence imaging
- binding protein
- dna binding
- papillary thyroid
- high resolution
- diffuse large b cell lymphoma
- epithelial mesenchymal transition
- human health
- cell proliferation
- drug delivery
- cancer therapy
- risk assessment
- big data
- squamous cell
- young adults
- mass spectrometry
- molecular dynamics
- lymph node metastasis
- solid state
- protein kinase
- transcription factor
- combination therapy
- monte carlo
- smoking cessation