New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA

This study investigated the anti-hepatoma molecular mechanism of Alisol G, which is an effective component of the Chinese medicine Alisma orientalis, in the presence of metal ions Cu2+ and Fe3+ based on c-myc DNA. Here, a combination of Alisol G and metal ions (Cu2+, Fe3+) to augment anti-hepatoma e...

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Autores principales:	Fei Xu, Jun Chen, Cai Lu, Hanyu Cao, Wei Gu, Li Zeng
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Alisol G Metal ions c-myc DNA Multispectral methods Molecular docking Molecular dynamics simulation Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/040c3725729945b7a9f0587a9b94f965
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spelling	oai:doaj.org-article:040c3725729945b7a9f0587a9b94f9652021-11-20T04:57:48ZNew insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA1878-535210.1016/j.arabjc.2021.103425https://doaj.org/article/040c3725729945b7a9f0587a9b94f9652021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1878535221004408https://doaj.org/toc/1878-5352This study investigated the anti-hepatoma molecular mechanism of Alisol G, which is an effective component of the Chinese medicine Alisma orientalis, in the presence of metal ions Cu2+ and Fe3+ based on c-myc DNA. Here, a combination of Alisol G and metal ions (Cu2+, Fe3+) to augment anti-hepatoma efficiencies of Alisol G has been identified by methyl thiazolyl tetrazolium (MTT) assay. Network pharmacology revealed that c-myc DNA was the potential target of Alisol G with respect to its anti-hepatoma effects. By performing multi-spectroscopic analyses, we showed that the interaction of Alisol G with c-myc DNA was a process of static quenching. The binding constants and thermodynamic constants indicated that a 1:1 complex was formed between Alisol G and c-myc DNA. Moreover, metal ions strengthened the interaction between Alisol G and c-myc DNA. Molecular docking and molecular dynamics simulation further unveiled that the higher binding affinity between Alisol G-Fe3+ complex and c-myc DNA as compared to Alisol G-Cu2+ complex. This probably resulted from the polarization of metal ions and the structural flexion of Alisol G. The C22-O31-H76 and C18-O32-H77 of Alisol G were key groups in the interaction with c-myc DNA. Addition of metal ion, had greatly changed the c-myc DNA-binding domain of Alisol G while didn’t affect the kinetic stability of the interaction, thus facilitating the insertion of Alisol G into c-myc DNA A-T base pair. Importantly, the DG113 of c-myc DNA was important for its binding to metal ions. Together, our findings suggested that Alisol G in combination with metal ions may be an efficient and promising option for the treatment of liver cancer.Fei XuJun ChenCai LuHanyu CaoWei GuWei GuLi ZengElsevierarticleAlisol GMetal ionsc-myc DNAMultispectral methodsMolecular dockingMolecular dynamics simulationChemistryQD1-999ENArabian Journal of Chemistry, Vol 14, Iss 12, Pp 103425- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Alisol G Metal ions c-myc DNA Multispectral methods Molecular docking Molecular dynamics simulation Chemistry QD1-999
spellingShingle	Alisol G Metal ions c-myc DNA Multispectral methods Molecular docking Molecular dynamics simulation Chemistry QD1-999 Fei Xu Jun Chen Cai Lu Hanyu Cao Wei Gu Wei Gu Li Zeng New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
description	This study investigated the anti-hepatoma molecular mechanism of Alisol G, which is an effective component of the Chinese medicine Alisma orientalis, in the presence of metal ions Cu2+ and Fe3+ based on c-myc DNA. Here, a combination of Alisol G and metal ions (Cu2+, Fe3+) to augment anti-hepatoma efficiencies of Alisol G has been identified by methyl thiazolyl tetrazolium (MTT) assay. Network pharmacology revealed that c-myc DNA was the potential target of Alisol G with respect to its anti-hepatoma effects. By performing multi-spectroscopic analyses, we showed that the interaction of Alisol G with c-myc DNA was a process of static quenching. The binding constants and thermodynamic constants indicated that a 1:1 complex was formed between Alisol G and c-myc DNA. Moreover, metal ions strengthened the interaction between Alisol G and c-myc DNA. Molecular docking and molecular dynamics simulation further unveiled that the higher binding affinity between Alisol G-Fe3+ complex and c-myc DNA as compared to Alisol G-Cu2+ complex. This probably resulted from the polarization of metal ions and the structural flexion of Alisol G. The C22-O31-H76 and C18-O32-H77 of Alisol G were key groups in the interaction with c-myc DNA. Addition of metal ion, had greatly changed the c-myc DNA-binding domain of Alisol G while didn’t affect the kinetic stability of the interaction, thus facilitating the insertion of Alisol G into c-myc DNA A-T base pair. Importantly, the DG113 of c-myc DNA was important for its binding to metal ions. Together, our findings suggested that Alisol G in combination with metal ions may be an efficient and promising option for the treatment of liver cancer.
format	article
author	Fei Xu Jun Chen Cai Lu Hanyu Cao Wei Gu Wei Gu Li Zeng
author_facet	Fei Xu Jun Chen Cai Lu Hanyu Cao Wei Gu Wei Gu Li Zeng
author_sort	Fei Xu
title	New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
title_short	New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
title_full	New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
title_fullStr	New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
title_full_unstemmed	New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA
title_sort	new insights into the anti-hepatoma mechanism of alisol g-metal ions complexes based on c-myc dna
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/040c3725729945b7a9f0587a9b94f965
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New insights into the anti-hepatoma mechanism of Alisol G-metal ions complexes based on c-myc DNA

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