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

ABSTRACT: 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 as⁶⁸Gallium (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.

SUBMITTER: Rosilawati NE

PROVIDER: S-EPMC8177157 | biostudies-literature | 2021 Apr-Jun

REPOSITORIES: biostudies-literature

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

Rosilawati N Elly NE Yusuf Muhamad M Kartamihardja Achmad Hussein S AHS Samsuddin Shaharum S Muchtaridi Muchtaridi M

Journal of advanced pharmaceutical technology & research 20210427 2

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 as68Gallium (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-tri ...[more]

PMID: 34159140

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Project description:In the exploration of the optimal material for achieving the photoelectrochemical dissociation of water into hydrogen, hematite (α-Fe2O3) emerges as a highly promising candidate for proof-of-concept demonstrations. Recent studies suggest that the concurrent application of external electric fields could enhance the photoelectrochemical (PEC) process. To delve into this, we conducted nonequilibrium ab initio molecular dynamics (NE-AIMD) simulations in this study, focusing on hematite-water interfaces at room temperature under progressively stronger electric fields. Our findings reveal intriguing evidence of water molecule adsorption and dissociation, as evidenced by an analysis of the structural properties of the hydrated layered surface of the hematite-water interface. Additionally, we scrutinized intermolecular structures using radial distribution functions (RDFs) to explore the interaction between the hematite slab and water. Notably, the presence of a Grotthuss hopping mechanism became apparent as the electric field strength increased. A comprehensive discussion based on intramolecular geometry highlighted aspects such as hydrogen-bond lengths, H-bond angles, average H-bond numbers, and the observed correlation existing among the hydrogen-bond strength, bond-dissociation energy, and H-bond lifetime. Furthermore, we assessed the impact of electric fields on the librational, bending, and stretching modes of hydrogen atoms in water by calculating the vibrational density of states (VDOS). This analysis revealed distinct field effects for the three characteristic band modes, both in the bulk region and at the hematite-water interface. We also evaluated the charge density of active elements at the aqueous hematite surface, delving into field-induced electronic charge-density variations through the Hirshfeld charge density analysis of atomic elements. Throughout this work, we drew clear distinctions between parallel and antiparallel field alignments at the hematite-water interface, aiming to elucidate crucial differences in local behavior for each surface direction of the hematite-water interface.

Dataset Information

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

Publications

Molecular dynamics simulation of Fe-NO<sub>2</sub> At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer.

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