Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation
Publish place: Chemical Review and Letters، Vol: 7، Issue: 2
Publish Year: 1403
Type: Journal paper
Language: English
View: 129
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Document National Code:
JR_CHRL-7-2_012
Index date: 30 March 2024
Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation abstract
This study investigated the reaction of molybdenocene dichloride complex (Cp2MoCl2) as anticancer agent with thymine using mPW1PW91 functional. Five possible modes of the binding of thymine to MoCp22+ were considered. Energetic stability of five isomers was compared in gas and aqueous phases. Also, the solvent effect on the dipole moment values of systems was illustrated. The solvent effect on these data were examined using conductor polarizable continuum model (C-PCM). Energy decomposition analysis (EDA), Interaction region indicator (IRI) and Quantum theory of atoms in molecules (QTAIM) analysis provided deep insights into the nature and the strength of the Molybdenocene–thymine binding. Charge decomposition analysis (CDA) was used to illustrate the transfer of charge between two fragments.
Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation Keywords:
Molybdenocene , thymine , Antitumor , conductor-like polarizable continuum model (C-PCM) , Interaction region indicator (IRI) , Energy Decomposition Analysis (EDA) , Charge Decomposition Analysis (CDA)
Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation authors
M Azari
Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Reza Ghiasi
Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran
B Mirza
Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran