Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking

Abstract

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.

The phototoxic effect of a gold-antibody-based nanocarrier of phthalocyanine on melanoma monolayers and tumour spheroids

“…This is due to the fact that nanoparticles not only have a high loading capacity, but also improve the solubility and cellular uptake of PSs. 36 When further modied with targeting moieties, such as antibodies, which have a high affinity for receptors overexpressed by cancer cells, the internalisation of PS into cancer cells is increased via receptor-mediated endocytosis compared to free PS or non-targeted nanoconjugates. 37 These ndings concurred with Studies by Sebak et al which developed an active targeted nanocarrier system composed of ferrous chlorophyllin (Fe-CHL), PLGA nanoparticles, and cycloRGDyk peptide to improve PS delivery and internalisation in melanoma cells.…”

Porphyrin photosensitizer molecules as effective medicine candidates for photodynamic therapy: electronic structure information aided design

“…However, in general, low EFEB was correlated with high biological activity. A molecule has a good interaction with the proteins studied given by the values of EFEB lower than − 6 kcal/mol [50] . All the candidates exhibited better binding capacity (from − 9.8 to -11.7 kcal/mol).…”

Overcoming challenges in cancer treatment: Nano‐enabled photodynamic therapy as a viable solution

“…In clinical applications of NE‐PDT, achieving optimal dosing involves precise dosimetry considerations. Rigorous calibration of light dosage, NP concentration, and treatment duration is essential for effective and safe NE‐PDT outcomes, ensuring targeted therapeutic effects while minimizing potential adverse effects on healthy tissues (Udrea et al, 2023).…”

“…Nanocarriers enable targeted delivery, minimizing off‐target effects. Additionally, these designs leverage unique properties, such as increased surface area and enhanced light absorption, to boost ROS generation during photoactivation (Udrea et al, 2023). This targeted ROS production induces localized cytotoxic effects, specifically damaging tumor cells.…”