INTERACTIONS OF ANTIDEPRESSANT ESCITALOPRAM WITH ACETIC ACID AND LACTIC ACID: DFT AND MOLECULAR DOCKING ANALYSES

Year 2024, Volume: 12 Issue: 1, 22 - 31, 27.02.2024

Cemal Parlak İlkin Şengün

https://doi.org/10.20290/estubtdb.1346741

Abstract

Many possible drugs have taken their places in the world market for the treatment of various medical diseases. Drug interactions involve combinations with drugs or other substances that alter the effect of a drug on the body. In this research, by using density functional theory, quantum theory of atoms in molecules, and in silico molecular docking against the receptor for antidepressant, we have investigated possible outcomes if antidepressant escitalopram comes across with an organic acid as acetic or lactic acids. The results suggest that escitalopram and acetic or lactic acids can interact spontaneously without requiring extra energy and depending on the interaction site different stabilities and reactivities are possible. Further, the findings show potential improvement in the effectiveness of antidepressant after interacting.

Keywords

Escitalopram, Drug interactions, DFT, Molecular docking

INTERACTION OF ANTIDEPRESSANT ESCITALOPRAM AND ACETIC ACID OR LACTIC ACID: DFT AND MOLECULAR DOCKING ANALYSES

Abstract

Many possible drugs have taken their places in the world market for the treatment of various medical diseases. Drug interactions involve combinations with drugs or other substances that alter the effect of a drug on the body. In this research, using the advantage of density functional theory, quantum theory of atoms in molecules and in silico molecular docking against the protein receptor 6HIS for antidepressants, we have investigated the possible outcomes if antidepressant escitalopram comes across with an organic acid as acetic or lactic acids. The results suggest that escitalopram and acetic or lactic acids can interact spontaneously without requiring extra energy and depending on the interaction site different stabilities and reactivities are possible. Further, the findings show potential improvement in the effectiveness of antidepressant after associating

Keywords

Escitalopram, Acetic acid, Lactic acid, Drug interactions, DFT, 6HIS, Molecular docking.

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