Pharmaceuticals (Basel, Switzerland) · 2025
Synthesis of Anti-Inflammatory Drugs' Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling.
СтатьяНазвание и аннотация: Перевод в очереди
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Georgiou Nikitas, Tzani Andromachi, Vavougyiou Kyriaki, Papadopoulos Christos, Eleftheriadis Nikolaos, Šket Primož, Tzeli Demeter, Niemi-Aro Tuomas, Detsi Anastasia, Mavromoustakos Thomas
Аннотация
BACKGROUND: In this study, two chalcone analogs were synthesized through in silico and experimental methods, and their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway, was assessed. Specifically, this study is a continuation of previous research in which chalcone derivatives were synthesized and characterized.
OBJECTIVES/METHODS: In the current work, we present the re-synthesis of two chalcones, with a focus on their docking studies, NMR analysis, and dynamic simulations. The structure of each chalcone was elucidated through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). The substituent effect on the absorption spectrum of the two chalcone derivatives was studied.
RESULTS: A "LOX-chalcone" complex, predicted by docking studies, was further examined using molecular dynamics (MD) simulations to evaluate the stability of the complex. After fully characterizing the "LOX-chalcone" complexes in silico, the atomic details of each chalcone's interaction with LOX-1 and 5-LOX were revealed through Saturation Transfer Difference (STD) NMR (Nuclear Magnetic Resonance). Finally, their selectivity profile was investigated against human 15-LOX-1 and general Lipoxidase activity.
CONCLUSIONS: The in silico methods suggest that chalcones could be promising lead compounds for drug designs targeting the LOX enzyme.
OBJECTIVES/METHODS: In the current work, we present the re-synthesis of two chalcones, with a focus on their docking studies, NMR analysis, and dynamic simulations. The structure of each chalcone was elucidated through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). The substituent effect on the absorption spectrum of the two chalcone derivatives was studied.
RESULTS: A "LOX-chalcone" complex, predicted by docking studies, was further examined using molecular dynamics (MD) simulations to evaluate the stability of the complex. After fully characterizing the "LOX-chalcone" complexes in silico, the atomic details of each chalcone's interaction with LOX-1 and 5-LOX were revealed through Saturation Transfer Difference (STD) NMR (Nuclear Magnetic Resonance). Finally, their selectivity profile was investigated against human 15-LOX-1 and general Lipoxidase activity.
CONCLUSIONS: The in silico methods suggest that chalcones could be promising lead compounds for drug designs targeting the LOX enzyme.