Preprint Article Version 1 This version is not peer-reviewed

A Study of the Potential Anti-Inflammatory Drugs Chalcone Derivatives through the Combination of NMR Spectroscopy and Molecular Modeling

Nikitas Georgiou
,
Andromachi Tzani
,
Kyriaki Vavougyiou
,
Christos Papadopoulos
,
Nikolaos Eleftheriadis
,
Primož Šket
,
Demeter Tzeli
,
Tuomas Niemi-aro
,
Anastasia Detsi
,
Thomas Mavromoustakos
*
Version 1 : Received: 31 October 2024 / Approved: 2 November 2024 / Online: 4 November 2024 (10:46:14 CET)

How to cite: Georgiou, N.; Tzani, A.; Vavougyiou, K.; Papadopoulos, C.; Eleftheriadis, N.; Šket, P.; Tzeli, D.; Niemi-aro, T.; Detsi, A.; Mavromoustakos, T. A Study of the Potential Anti-Inflammatory Drugs Chalcone Derivatives through the Combination of NMR Spectroscopy and Molecular Modeling. Preprints 2024, 2024110126. https://doi.org/10.20944/preprints202411.0126.v1 Georgiou, N.; Tzani, A.; Vavougyiou, K.; Papadopoulos, C.; Eleftheriadis, N.; Šket, P.; Tzeli, D.; Niemi-aro, T.; Detsi, A.; Mavromoustakos, T. A Study of the Potential Anti-Inflammatory Drugs Chalcone Derivatives through the Combination of NMR Spectroscopy and Molecular Modeling. Preprints 2024, 2024110126. https://doi.org/10.20944/preprints202411.0126.v1

Abstract

In this study, 2 chalcone analogues were synthesized and assessed through in silico and experimental methods for their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway. The structure elucidation of each chalcone was conducted through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). Α “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 for human 15-LOX-1 and general Lipoxidase activity. The in silico methods suggest that chalcones could be promising lead compounds for drug design targeting the LOX enzyme.

Keywords

chalcones; inflammation; LOX; NMR; molecular dynamics

Subject

Biology and Life Sciences, Biochemistry and Molecular Biology

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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