2024
DOI: 10.1016/j.molstruc.2023.136804
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Novel chalcone derivatives of ursolic acid as acetylcholinesterase inhibitors: Synthesis, characterization, biological activity, ADME prediction, molecular docking and molecular dynamics studies

Halil Şenol,
Mansour Ghaffari-Moghaddam,
Gülbahar Özge Alim Toraman
et al.
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Cited by 25 publications
(5 citation statements)
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“…The structures of the proteins were processed and prepared using the Protein Preparation Wizard module of Schrödinger maestro 13.5 [11,43, 54] . The minimized proteins were used for Induced‐Fit‐Docking (IFD) studies and ligands were directly docked to active site of proteins according to the IFD protocol [60] …”
Section: Methodsmentioning
confidence: 99%
“…The structures of the proteins were processed and prepared using the Protein Preparation Wizard module of Schrödinger maestro 13.5 [11,43, 54] . The minimized proteins were used for Induced‐Fit‐Docking (IFD) studies and ligands were directly docked to active site of proteins according to the IFD protocol [60] …”
Section: Methodsmentioning
confidence: 99%
“…Default parameters were applied in the MM/GBSA module, including the VSGB solvation model and the Minimize sampling method. To account for flexibility, constraints on flexible residues were implemented, designating the residues around the receptor pocket as having flexible conformations during the energy calculation …”
Section: Methodsmentioning
confidence: 99%
“…To account for flexibility, constraints on flexible residues were implemented, designating the residues around the receptor pocket as having flexible conformations during the energy calculation. 51 4.4.4. Molecular Dynamics Simulations.…”
mentioning
confidence: 99%
“…We used the Nose-Hoover chain and Martyna-Tobias-Klein algorithms to maintain the temperature of all MD systems at 300 K and the pressure at 1.01325 bar. [82][83][84][85]…”
Section: Cuprac Assaymentioning
confidence: 99%