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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.

The efficiency of natural compounds as stabilizers against thermo‐mechanical degradation during the reprocessing of a post‐consumer recycled polypropylene (PCR‐PP) is herein investigated. For this purpose, natural active ingredients are extracted from spent coffee residue (SCR). Different methods of extraction are tested and all extracts are subjected to characterization methods in order to identify the most promising extract in terms of antioxidant properties, which is then reproduced on larger scale and added to a PCR‐PP at a content of 1.0 wt%. The stabilized compound undergoes five cycles of extrusion, after which it is compared to a nonstabilized PCR‐PP and a PCR‐PP stabilized with a commercial synthetic primary antioxidant, which have both undergone the same reprocessing. Consequently, the reprocessing of the nonstabilized PCR‐PP resulted in degradation and extrudates of higher melt flow rate (MFR) and lower thermal stability, that is, reduced oxidative induction time (OIT) and onset temperature (OOT). Contrariwise, with the natural compounds embodiment, the degradation was found to be suppressed, resulting in stable MFRs and higher OITs and OOTs, imitating the behavior of the PCR‐PP with the typical synthetic antioxidant. In conclusion, natural compounds from SCR may sufficiently serve as high value‐added antioxidants for the recycling of a PCR‐PP via remelting‐restabilization. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]