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

Autori
Sente, Filip ; Mikelić, Ana ; Primožič, Ines ; Hrenar, Tomica

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Computational Chemistry Day 2022: Book of Abstracts / - Zagreb, 2022, 34-34

ISBN
978-953-6076-94-9

Skup
Computational Chemistry Day 2023

Mjesto i datum
Zagreb, Hrvatska, 24.09.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
molecular docking, quantum mechanical docking, cholinesterase inhibitors, urea

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA