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Quantum Mechanical Docking of Small Bioactive Molecules Within Cholinesterases' Active Sites

The most important interactions of small molecules with cholinesterases were investigated by quantum mechanical docking. A systematic search of the configurational space was conducted using a combinatorial search algorithm [1]. The following degrees of freedom were taken into account: three translational and three rotational degrees of freedom. Small molecules were translated within the active site in steps of 1 Å and rotated with increments of 60°. For every generated configuration electronic energy calculations were performed using the PM7 Hamiltonian and the search for all local minima was carried out [2]. For the selected local minima combined quantum mechanical/quantum mechanical (QM/QM) optimizations were performed and relative standard Gibbs energies of binding were calculated. All quantum chemical calculations were done using the Gaussian 16 program package.

molecular docking, quantum mechanical docking, cholinesterase inhibitors, urea

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