Molecular interactions of indomethacin and amino acids: Computational approach

Molecular interactions of indomethacin (IND) and amino acids (AA) were investigated in this work by employing the computational approaches. To this aim, the models of IND-AA were stabilized by performing density functional theory (DFT) calculations yielding the most favorable configurations regarding the energy values. Next, the approach of quantum theory of atoms in molecules (QTAIM) was used to recognize the roles of interactions and their significance in the bimolecular models. The results of interaction energies indicate that tryptophan (TRP) and phenylalanine (PHE) could be considered for participating in strong interactions with the IND substance. The results of QTAIM indicated that not only the electronegative atomic centers, but also homo-atomic centers could play significant roles in formations of IND-AA bimolecular models.

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