The Mechanism of Crocetin Targeting Cardiovascular Disease Based on Network Pharmacology Constrained by Spectral Experiments.

The network pharmacology under conditions is a recent development trend. We use network pharmacology methods to analyze the mechanism of crocetin (CRO) that regulates cardiovascular diseases. In this work, the spectral experimental data of CRO-Protein interaction is first time combined with constraint conditions to solve the problems of targeting redundancy and lack of verification. CRO targets and cardiovascular disease targets were obtained by the target database. The STRING platform was used for PPI analysis. The GO and KEGG pathways of the target were analyzed using the Metascape platform; The core functional targets of CRO were screened by molecular docking techniques and the spectra of CRO and human serum albumin (HSA). Under the collaborative constraint conditions, the core targets of CRO that regulate cardiovascular diseases are ADRA1A, ADRA1B, CHRM1, CHRM2, GABRA1, and PTGS2; This study incorporates spectroscopy and molecular docking as constraints into the network pharmacological analysis, which significantly improves the credibility of network pharmacological analysis compared with unconstrained conditions. This method provides theoretical references for the in-depth study of the mechanism between active substances and protein targets for other medicines in network pharmacology.

Highly catalytic supramolecular host-guest complex for high value directional conversion of lignin to syringyl monomer.

In order to meet the challenge of enzyme catalysis of waste lignin, laccase (LAC)- guaiacyl(G)-type monomers noncovalent supramolecular system (LGS) were constructed for conversion of lignin. In this contribution, the catalytic effect of LGS formed by LAC and G-type monomers was studied. LAC changes the secondary structure conformation of its binding site to accommodate the G-type monomer, which is bound by hydrogen bonding and hydrophobic interactions. A mechanistic study highlights that the non-covalent complexation accelerates the internal electron transfer rate of LGS and syringol substrate for subsequent coupling reactions. In the presence of guaiacol/4-ethylguaiacol/vanillin-LAC, the conversion of dealkali lignin were 16.44, 29.12 and 22.72, respectively, higher than that in the presence of LAC alone. And the product of syringyl monomer was significantly increased in the actual lignin catalysis. Our work explains the mechanisms underlying existing enzyme-substrate interactions and enhanced catalytic system can be used for efficient utilization of waste.

Imaging human serum albumin behavior in process of PVOCs transportation in vivo: Spectroscopy analysis insight.

Pomelo volatile organic compounds (PVOCs) are used as food additives to provide unique flavors, thus, and the possible effects of VOC binding to albumin should be considered. Headspace solid-phase microextraction with gas chromatography-mass spectrometry was used to fingerprints adsorption of PVOCs on human serum albumin (HSA). Spectral data and molecular modeling were used to establish a binding model between PVOCs and HSA. Twenty-one common components were identified, and dipentene, linalylacetate, and nootkatone were identified as characteristic components. Thermodynamic calculations showed that dipentene and linalylacetate bound to HSA via van der Waals forces and hydrophobic interactions, whereas nootkatone bound to HSA via van der Waals forces alone. Molecular modeling showed that the volatile components were all bound to the hydrophobic pocket of HSA site I. Our results provide a useful basis for quality evaluation of pomelo and explain the mechanism of interaction between PVOCs and HSA.