Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 40, Issue 21, Pages 10952-10961Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2021.1953602
Keywords
DFT; adsorption; fullerene; MD simulations; local reactivity
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Funding
- Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-9/2021-14/200125]
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Anthracenes, aromatic compounds with flexible structure and reactivity, have been studied using density functional theory and molecular dynamics to predict the most reactive sites, as well as interactions with water and enzymes. Adsorption on fullerene and solubility parameters were also investigated in this research.
Anthracenes are aromatic compounds with flexible structure and reactivity which are of great interest to theoretical and experimental chemists. Theoretical investigations of 1,4-dihydroxy-5,8-bis[2-(2hydroxyethylamino)ethylamino]anthracene-9,10-dione (Mitoxantrone) (DDEA) based on density functional theory, molecular dynamics and adsorption on fullerene are reported in the present research. The suitable situation for adsorption with fullerene (C60) is the cyclohex-2-ene-1,4-dione ring of DDEA. Selected quantum-molecular descriptors have been calculated to predict the most reactive sites of the DDEA molecule. Interactions of DDEA with water have been studied using MD simulations. MD simulations were also used to study solubility parameter, a significant quantity for the development of pharmaceutical formulations. The affinity of DDEA on human dihydrofolate reductase and deoxyuridine triphosphatase enzymes was investigated by MD simulation of the protein-ligand complex obtained by molecular docking study.
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