Molecular docking is a theoretical simulation method based on bioinformatics, which studies the interaction between molecules (such as ligands and receptors), and predicts their binding modes and affinity via a computer platform. This technology acts as a promising mean in medicinal chemistry such as structure‐based rational drug design, which is accepted by researchers in the scientific community. During recent years, various fundamental studies involving biomolecular interaction in the food matrix have gradually emerged. The remarkable advantages of molecular docking such as predicting experiments are attracting increasing attention for its application potential in various fields. This review presents the theory and software development of molecular docking, and emphasises its application in the field of food science, including nutritional components and food safety. Moreover, the operational mechanisms of molecular docking are further summarised in this review.

Recent developments in molecular docking technology applied in food science: a review

Adsorption of Cr(VI) on bamboo bark-based activated carbon in the absence and presence of humic acid

An analysis of the versatility and effectiveness of composts for sequestering heavy metal ions, dyes and xenobiotics from soils and aqueous milieus

In this work were synthesized highly luminescent carbon dots for use as fluorescence sensor for Cr(VI). Carbon dots (CDots) were prepared by pyrolysis of the mixture of molecular precursors as citric acid and reduced glutathione. Pyrolysis revealed to be a simple procedure that afforded CDots with a photoluminescence quantum yield of 69.4%, and particle size of about 2.5 nm. To explore the analytical potentiality of the nanomaterial produced, the CDots were applied as fluorescent sensors to determine Cr(VI) in water and soil samples. The interaction mechanism between CDots and Cr(VI) is associated with both inner filter effect and static quenching. After optimization of the main analytical parameters, the method showed a linear range of 0.10–12 μg mL −1 with limit of detection (LOD) of 0.03 μg mL −1 (pH 7), and recoveries of 90–105% and 99.5–107% for samples of water and soil, respectively. Thus, the method proved to be sensitive, fast and versatile for applications in different environmental samples.

High luminescent carbon dots as an eco-friendly fluorescence sensor for Cr(VI) determination in water and soil samples

Humic acids (HAs) are natural organic polymers that are widely distributed in terrestrial soils, natural water, and sediments. Due to their excellent physical and chemical properties, HAs have outstanding commercial value and are used in a wide range of applications. However, the molecular structure of HAs is still unclear and is affected by different sources, time, and environment. Moreover, the extraction of HAs from lignite can no longer meet its current market demand. Therefore, the preparation of HAs from reserve-rich biomass is a promising strategy to add value to biomass. Herein, we comprehensively review the current status of research on HAs, from formation theory to structural properties and potential applications. In particular, artificial humification methods of biomass, including aerobic composting, catalytic/oxidation, and hydrothermal technology are highlighted. Nowadays, the mainstream technologies for biomass waste humification processes in the available reported work is composting and hydrothermal technologies. The highest yields of HAs produced until now by composting and hydrothermal technology were 94.97 g/kg and 43.5%, respectively. Among these, the hydrothermal method is considered a novel accelerated humification technology, synthesizing HAs up to the standard of commercial HAs. Finally, the problems of synthetic HAs technology are summarized and future development has prospected. To the best of our knowledge, this is the first detailed review of the preparation of HAs from biomass materials by biotic and abiotic conversion. • The formation mechanism, structure, and properties of HAs are reviewed. • The synthesis process and mechanism of HAs were systematically introduced. • The effect of critical factors on biomass humification is summarized. • Recent advances in potential applications of HAs are discussed. • Foreseeable challenges and prospects in biotic and abiotic humification are proposed. 

A comprehensive review on biomass humification: Recent advances in pathways, challenges, new applications, and perspectives

Study on the binding interaction of chromium(VI) with humic acid using UV-vis, fluorescence spectroscopy and molecular modeling.

Mechanism of curcumin-induced trypsin inhibition: Computational and experimental studies

Study on the interactions between toxic nitroanilines and lysozyme by spectroscopic approaches and molecular modeling.

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Study on the binding interaction of chromium(VI) with humic acid using UV-vis, fluorescence spectroscopy and molecular modeling.

Mechanism of curcumin-induced trypsin inhibition: Computational and experimental studies

Study on the interactions between toxic nitroanilines and lysozyme by spectroscopic approaches and molecular modeling.