Design, Molecular Docking, and Molecular Dynamics of Thiourea-Iron (III) Metal Complexes as NUDT5 Inhibitors for Breast Cancer Treatment

Ruswanto, Ruswanto and Nofianti, Tita and Mardianingrum, Richa and Kesuma, Dini and Siswandono, Siswandono (2022) Design, Molecular Docking, and Molecular Dynamics of Thiourea-Iron (III) Metal Complexes as NUDT5 Inhibitors for Breast Cancer Treatment. Heliyon. ISSN 2405-8440 (In Press)

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Abstract

In research, anticancer agents, such as thiourea derivative compounds, and metal complexes, such as those complexed with iron (III) metal, are often studied. The metal complexes are presumably more active than thiourea derivatives as free ligands; some negative effects may be reduced. The computational studies used in this study involved molecular docking with AutoDock and molecular dynamics (MD) simulations using Desmond to evaluate the stability of the interactions. The docking and MD analysis results showed that compounds 2 and 6 had stable interactions with NUDIX hydrolase type 5 (NUDT5)—one of the therapeutic targets for breast cancer—where they had the lowest root mean square deviation (RMSD) and root mean square fluctuation (RMSF) values compared to the other compounds. Together, these compounds are anti-breast cancer drug candidates

Item Type:	Article
Uncontrolled Keywords:	cancer; iron (III); metal complex; NUDT5; thiourea
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	Ester Sri W. 196039
Date Deposited:	20 Sep 2022 03:45
Last Modified:	30 Mar 2023 04:42
URI:	http://repository.ubaya.ac.id/id/eprint/42580

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