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Research Article

Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Safiye Sağ ErdemChemistry Department, Faculty of Arts and Sciences, Marmara University IstanbulTurkeyCorrespondence[email protected]

Gül Altınbaş ÖzpınarChemistry Department, Natural Sciences, Architecture and Engineering Faculty, Bursa Technical University OsmangaziTurkey

Ümüt BozChemistry Department, Faculty of Arts and Sciences, Marmara University IstanbulTurkey

Figures & data

Figure 1. SET mechanisms proposed by Silverman et al.Citation16–21.

Figure 2. MAO-B inhibitors studied by Silverman et al.Citation34–41.

Figure 3. Reactions modeled to mimic the dissociation of the hypothetical enzyme-inhibitor covalent adducts. Both cis and the trans isomers were modeled for adducts 9–12.

Figure 4. IRC plot for the dissociation reaction of model adduct 14.

Table 1. The length (Å) of breaking and forming bonds for reactants and transition states optimized at B3LYP/6-31G* level and imaginary frequencies of the transition states.

Display Table

Table 2. Activation energies (kcal/mol) calculated at HF/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.

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Table 3. Activation energies (kcal/mol) calculated at B3LYP/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.

Download CSV Display Table

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Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Table 1. The length (Å) of breaking and forming bonds for reactants and transition states optimized at B3LYP/6-31G* level and imaginary frequencies of the transition states.

Table 2. Activation energies (kcal/mol) calculated at HF/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.

Table 3. Activation energies (kcal/mol) calculated at B3LYP/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.

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Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Figures & data

Table 1. The length (Å) of breaking and forming bonds for reactants and transition states optimized at B3LYP/6-31G* level and imaginary frequencies of the transition states.

Table 2. Activation energies (kcal/mol) calculated at HF/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s−1) in aqueous phase.

Table 3. Activation energies (kcal/mol) calculated at B3LYP/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s−1) in aqueous phase.

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Table 2. Activation energies (kcal/mol) calculated at HF/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.

Table 3. Activation energies (kcal/mol) calculated at B3LYP/6-31G* level in gas and aqueous phases, solvation energies (within parentheses) and calculated rate constants (s⁻¹) in aqueous phase.