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Title
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Investigation of reactive properties, adsorption on
fullerene, DFT, molecular dynamics simulation of
an anthracene derivative targeting dihydrofolate
reductase and human dUTPase
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Abstract
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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-(2-
hydroxyethylamino)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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