Open AccessMolecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer
Author(s) -
N Elly Rosilawati,
M. Farhan Yusuf,
Achmad Hussein Sundawa Kartamihardja,
Shaharum Samsuddin,
Muchtaridi Muchtaridi
Publication year - 2021
Publication title -
journal of advanced pharmaceutical technology and research
Language(s) - English
Resource type - Journals
eISSN - 2231-4040
pISSN - 0976-2094
DOI - 10.4103/japtr.japtr_188_20
Subject(s) - xanthone , chemistry , molecular dynamics , hydrogen bond , ligand (biochemistry) , fatty acid synthase , molecular model , chelation , fatty acid , stereochemistry , receptor , biochemistry , molecule , organic chemistry , computational chemistry
α-mangostin is a xanthone compound isolated from mangosteen pericarp. It is known as an anticancer through induction of apoptotic process by inhibiting fatty acid synthase (FAS) receptor. α-mangostin is a potentially useful ligand for diagnostic purposes in the form of complexes with a radionuclide such as 68 Gallium ( 68 Ga). Unfortunately, α-mangostin could not be directly labeled with radionuclides. In order to be labeled, a chelator such as 1,4,7-triazacyclononane-1,4,7-triacetic acid (NOTA), a derivative (NO2At), is required. The aim of this study was to find out the interaction of Fe-NO2At-α-mangostin complex compound against FAS receptor using molecular dynamics software. Both the metals have similar chemical characteristics. The results showed a strong interaction between Fe-NO2At-α-mangostin complex compound and FAS receptor. The molecular dynamic showed the complex compound Fe-NO2At-α-mangostin in FAS-KS which produced a bond-free energy values (ΔG) of - 96.7 kcal/mol, forming hydrogen bonds with amino acid residues Glu 115 and Ser 114. The model of molecular dynamic result could be used as a model for the production of 68 Ga-α-mangostin in radiopharmaceutical.