Journal of Advanced Pharmaceutical Technology & Research

ORIGINAL ARTICLE
Year
: 2021  |  Volume : 12  |  Issue : 2  |  Page : 113--119

Molecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer


N Elly Rosilawati, Muhamad Yusuf, Achmad Hussein S. Kartamihardja, Shaharum Samsuddin, Muchtaridi Muchtaridi 
 Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Java, Indonesia

Correspondence Address:
Prof. Muchtaridi Muchtaridi
Jl. Bandung-Sumedang KM 21, Jatinangor, 45363, Java
Indonesia

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 68Gallium (68Ga). 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 68Ga-α-mangostin in radiopharmaceutical.


How to cite this article:
Rosilawati N E, Yusuf M, Kartamihardja AH, Samsuddin S, Muchtaridi M. Molecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer.J Adv Pharm Technol Res 2021;12:113-119


How to cite this URL:
Rosilawati N E, Yusuf M, Kartamihardja AH, Samsuddin S, Muchtaridi M. Molecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer. J Adv Pharm Technol Res [serial online] 2021 [cited 2021 Jun 16 ];12:113-119
Available from: https://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=2;spage=113;epage=119;aulast=Rosilawati;type=0