Interaction between escitalopram and ibuprofen or paracetamol: DFT and molecular docking on the drug–drug interactions
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Date
2023-03-17
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Abstract
A large number of drugs are introduced each year to treat different diseases. Most of the time,
patients suffer from more than one health problem which makes it necessary to take multiple drugs.
When drugs are combined, the problem of drug–drug interaction becomes relevant. In this work, we
studied the drug–drug interaction between escitalopram and ibuprofen or paracetamol using density
functional theory and quantum theory of atoms in molecules. The results suggest that following the
interactions, the activity of drugs changes according to site of interaction. Most reactive and most stable
interactions would be preferable for the purpose of use. The in silico drug-likeness studies show
that escitalopram and paracetamol couple is more bioavailable than escitalopram and ibuprofen couple.
Moreover, in order to gain additional insights into the mentioned drugs’ interactions, the drugs
were docked separately and jointly against the potential targets for antidepressants and NSAIDs,
namely 6HIS and 2PXX. The molecular docking results showed a potential improvement of the effectiveness
of the drugs after combining by forming hydrogen bonds, hydrophobic contacts and p …p
stacking.