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Chemical Reactivity Theory (CRT) Study of the melanoidin M8: Local Conceptual Density Functional Theory Descriptors

Computational Molecular Bioscience 2018年第2期8卷 80-90页

作者： Juan Frau Norma Flores-Holguín Daniel Glossman-Mitnik Departament de Química Universitat de les Illes Balears Palma de Mallorca Spain Laboratorio Virtual NANOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Chihuahua México

This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and chemical reactivity of the M8 intermediate melanoidin pigment. The preference of the active sites pertinent to radical, nucleophilic and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor. This study showed that the MN12SX density functional is the most suitable one for predicting the chemical reactivity of this system.

关键词： melanoidin M8 Conceptual DFT Chemical Reactivity Dual Descriptor Parr Function

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Fate of proteins of waste activated sludge during thermal alkali pretreatment in terms of sludge protein recovery

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Frontiers of Environmental Science & Engineering 2019年第2期13卷 115-123页

作者： Xiaoli Song Zhenghua Shi Xiufen Li Xinhua Wang Yueping Ren Laboratory of Environmental Biotechnology School of Environmental and Civil EngineeringJiangnan UniversityWuxi 214122China Jiangsu Key Laboratory of Anaerobic Biotechnology Wuxi 214122China Jiangsu Cooperative Innovation Center of Technology and Material of Water Treatment Suzhou 215009China

Proteins are the major organic component s of waste activated sludge(WAS);the recovery of sludge proteins is economically *** efficiently recover sludge proteins,WAS should undergo hydrolysis pretreatment to fully release proteins from sludge flocs and microbial cells into aqueous *** of the most widely used chemical methods for that is thermal alkali hydrolysis(TAH).Here,the soluble protein concentration achieved the highest level over 90 min of TAH pretreatment at 80°C;the sludge floc disintegration and microbial cell destruction were maximized according to the content profiles of bound extracellular polymeric substance(EPS)and ribonucleic acid(RNA)of *** less proteins broken down to materials with small molecular weight and less melanoidin generated were *** pretreatment at 80°C for 90 min resulted in the solubilization of 67.59% of sludge proteins.34.64% of solubilized proteins was present in soluble high molecular;1.55% and 4.85% broke down to polypeptides and amino *** lost proteins via being converted to ammonium and nitrate nitrogen accounted for 9.44% of solubilized *** was important to understand the fate of sludge proteins during TAH pretreatment in terms of protein recovery,which would be helpful for designing the downstream protein separation method and its potential application.

关键词： Sludge flocs Microbial cells Hydrolysate Protein breakdown melanoidin

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Effect of heavy metals and phenol on bacterial decolourisation and COD reduction of sucrose-aspartic acid Maillard product

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Journal of Environmental Sciences 2013年第1期25卷 172-180页

作者： Sangeeta Yadav Ram Chandra Department of Environmental Microbiology School for Environmental SciencesBabasaheb Bhimrao Ambedkar University (A Central University)

Melanodins are amino-carbonyl complex, predominantly present in sugarcane molasses based distillery wastewater as major source of colourant. The microbial decolourisafion of melanoidin is a challenge due to its binding property with other co-pollutants of distillery waste. Results revealed that the presence of Zn2＋（2.00-20.00 mg/L） in melanoidin solution （1200 mg/L） stimulated the bacterial growth and sucrose-aspartic acid Maillard product （SAA） decolourisation as compared to control, while Fe3＋ and Mn2＋ at the same concentration inhibited the process. However, the presence of phenol （100 mg/L） along with Zn2＋, Fe3＋ and Mn2＋ suppressed the bacterial growth, SAA decolourisation and MnP activity. The shrinkage and reduced number of bacterial cell count at higher concentration of heavy metals in presence of phenol was also observed under scanning electron microscope.

关键词： degradation manganese peroxidase melanoidin

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