Pyrazolylporphyrin Derivatives as New Potential Ligand for Melanoma Cancer Radiopharmaceutical Kit: In Silico Study

DOI

10.2991/iccst-15.2015.3How to use a DOI?

Keywords

FGF, ligand, melanoma, molecular docking, pyrazolylporphyrin, radiopharmaceutical kit

Abstract

Melanoma is the most lethal skin cancer, and it is related to Fibroblast Growth Factor 2 (FGF2) which is important for survival and proliferation of melanocytes. Diagnosis and therapy of melanoma cancer can be performed applying radiopharmaceutical with appropriate ligand. The aim of this research was to obtain new pyrazolylporphyrin derivatives having more potency than T3,4BCPP as ligand for melanoma cancer radiopharmaceutical kit. The proposed porphyrin derivatives are several combination of meso-substituent between (methyl-pyrazole)-4-yl and 3,4-bis(carboxymethylenoxy)phenyl and combination of (1,2-dimethyl pyrazolium)-4-yl and 3,4-bis(carboxymethylenoxy)phenyl. Nine types of pyrazolylporphyrin derivatives and their labeled-Rhenium (Re) and Technetium (Tc) were studied using molecular docking simulation on both active sites of FGF receptor (PDB ID : 1FQ9) using AutoDock 1.5.6 software. Re-T3,4BCPP and Tc-T3,4BCPP were used for comparison. From all studied pyrazolylporphyrin derivatives, the 5,10,15-tris-[3,4-bis(carboxymethylenoxy) phenyl]-20-(methylpyrazole-4-yl)-porphyrin (Tr3,4BCPPzP) gave the best docking result. For 1st and 2nd active site, Re-Tr3,4BCPPzP has free binding energy values of 15.10 kcal/mol and 17.70 kcal/mol, respectively, while those of Tc-Tr3,4BCPPzP were 13.02 kcal/mol and 16.23 kcal/mol, respectively. It is shown that the non-cationic porphyrin has better affinity than the cationic one. Considering the results, it was concluded that Tr3,4BCPPzP is the most potential ligand for melanoma cancer radiopharmaceutical kit.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Download article (PDF)

TY  - CONF
AU  - Fransiska Kurniawan
AU  - Rahmana Emran Kartasasmita
AU  - Daryono H. Tjahjono
PY  - 2015/01
DA  - 2015/01
TI  - Pyrazolylporphyrin Derivatives as New Potential Ligand for Melanoma Cancer Radiopharmaceutical Kit: In Silico Study
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 10
EP  - 15
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.3
DO  - 10.2991/iccst-15.2015.3
ID  - Kurniawan2015/01
ER  -