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Investigation of Pyrrole Analogues Inhibition on Mpro by Spectroscopic Analysis, Molecular Docking and Enzyme Activity.
Chem Biodivers
January 2025
Zhengzhou University, College of Chemistry, Kexue Road 100, 450001, Zhengzhou, CHINA.
The main protease (Mpro) is a cysteine enzyme and represents a vital target for antiviral drug screening. In this work, Twenty-five pyrrole derivatives were synthesized and screened by enzyme activity experiments. Results indicate that six pyrrole derivatives can bind to Mpro and have inhibitory effect on Mpro.
View Article and Find Full Text PDFBalancing enthalpy and entropy in inhibitor binding to the prostate-specific membrane antigen (PSMA).
Phys Chem Chem Phys
January 2025
Center for Advanced Materials Research, Beijing Normal University at Zhuhai, Zhuhai, 519087, China.
Understanding the molecular mechanism of inhibitor binding to prostate-specific membrane antigen (PSMA) is of fundamental importance for designing targeted drugs for prostate cancer. Here we designed a series of PSMA-targeting inhibitors with distinct molecular structures, which were synthesized and characterized using both experimental and computational approaches. Microsecond molecular dynamics simulations revealed the structural and thermodynamic details of PSMA-inhibitor interactions.
View Article and Find Full Text PDFEnthalpy-Driven Interaction between Bovine Serum Albumin and Biomass-Derived Low-Melting Mixture Solvents (LoMMSs) for Efficient and Green Purification of Protein.
Biomacromolecules
January 2025
Department of Chemistry and Material Science, Langfang Normal University, Langfang, Hebei 065000, P.R. China.
Green separation of protein (e.g., bovine serum albumin (BSA)) by low-melting mixture solvents (LoMMSs) depends on the underlying mechanism between BSA and LoMMSs.
View Article and Find Full Text PDFSchiff Base Mediated Food-Derived Peptide Supramolecular Self-Assembly as Curcumin Carriers.
J Agric Food Chem
January 2025
Jilin Provincial Key Laboratory of Nutrition and Functional Food, College of Food Science and Engineering, Jilin University, Changchun 130062, China.
The fusion assembly strategy of supramolecular chemistry combined with dynamic covalent chemistry has provided novel insights into the design of precision nutrition and intelligent drug delivery carriers. This work involved the development of a supramolecular self-assembly originating from entropy- and enthalpy-driven dynamic covalent bonding on Schiff bases between egg white-derived peptide Gln-Ile-Gly-Leu-Phe (QIGLF) and glutaraldehyde (GA), denoted QIGLF-GA. The assembly exhibited outstanding assembly characteristics and multiwavelength autofluorescence properties.
View Article and Find Full Text PDFExploring green solvent systems and enhanced solubility of xanthone in triglyceride-based tricaprin-tricaprylin mixtures with thermodynamic insights.
BMC Chem
December 2024
Food Science and Technology, Universiti Putra Malaysia, 43400, Serdang, Malaysia.
This study explores the use of green solvent systems by investigating the solubility and thermodynamic properties of xanthone (1) in triglyceride-based tricaprin (2) and tricaprylin (3) mixtures, aiming to replace traditional organic solvents. The solubility profile exhibited a concave trend, and the highest solubility was observed at a solute-free fraction (x) of 0.36.
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