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molecular modification of Benzophenone Derivatives for Lower Bioenrichment and Toxicity Through the Pharmacophore Model

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Chemical Research in Chinese Universities 2022年第2期38卷 535-545页

作者： XIAO Jiapeng ZHANG Wenhui ZHANG Shujing LI Yu College of Environmental Science and Engineering North China Electric Power UniversityBeijing 102206P.R.China Key Laboratory of Resource and Environmental System Optimization Ministry of EducationNorth China Electric Power UniversityBeijing 102206P.R.China

In this study,we used the improved extreme-difference normalization method to calculate the comprehensive evaluation values of bioenrichment and toxicity of benzophenone UV light absor-bers(BPs).Based on this parameter,a 3D-QSAR(QSAR=quantitative structure activity relationship)pharmacophore model was constructed using Discovery Studio software and applied to the mole-cular modification of BPs.With three commonly used ingredients in sunscreen 2-hydroxy-4-methoxybenzophenone(BP-3),2,2'-dihydroxy-4,4'-dimethoxybenzophenone(BP-6)and 2,2'-dihydroxy-4-methoxybenzophenone(BP-8)as target molecules,we performed BPs substitution reaction based on the binding positions of characteristic elements of the pharmacophore model and designed BP derivatives with reduced bioenrichment and toxicity.Stability and function evaluation showed that while the stability of 6 BP derivatives was enhanced,the light absorption capacity was also significantly enhanced(from 9.16%to 43.16%).molecular dynamics simulation results showed that the binding ability of BP-609 molecule with serum albumin was reduced by 16.37%compared with BP-6,and the binding with collagen could not occur spontaneously,which could be used as an explanation for the simultaneous reduction of its bioenrichment and toxicity.Besides,through the simulation of human metabolism,it was found that the liver metabolites of BP-609 were less toxic,which reduced the potential risk of human metabolism.It proved that the molecular modification scheme of BPs was environment-friendly.

关键词： Benzophenone type UV absorber Bioenrichment Toxicity Comprehensive effect evaluation model molecular modification

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Evolving strategies for marine enzyme engineering:recent advances on the molecular modification of alginate lyase

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Marine Life Science & Technology 2022年第1期4卷 106-116页

作者： Shengsheng Cao Qian Li Yinxiao Xu Tiancheng Tang Limin Ning Benwei Zhu College of Food Science and Light Industry Nanjing Tech UniversityNanjing211816China School of Medicine and Holistic Integrative Medicine Nanjing University of Chinese MedicineNanjing210023China

Alginate,an acidic polysaccharide,is formed byβ-D-mannuronate(M)andα-L-guluronate(G).As a type of polysaccharide lyase,alginate lyase can efficiently degrade alginate into alginate oligosaccharides,having potential applications in the food,medicine,and agriculture fields.However,the application of alginate lyase has been limited due to its low catalytic efficiency and poor temperature stability.In recent years,various structural features of alginate lyase have been determined,resulting in modification strategies that can increase the applicability of alginate lyase,making it important to summarize and discuss the current evidence.In this review,we summarized the structural features and catalytic mechanisms of alginate lyase.molecular modification strategies,such as rational design,directed evolution,conserved domain recombination,and non-catalytic domain truncation,are also described in detail.Lastly,the application of alginate lyase is discussed.This comprehensive summary can inform future applications of alginate lyases.

关键词： Alginate lyase Structure Catalytic mechanism molecular modification Application

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A novel insight of enhancing the hydrogen peroxide tolerance of unspecific peroxygenase from Daldinia caldariorum based on structure

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Chinese Chemical Letters 2024年第4期35卷 426-430页

作者： Tiantian Li Ruochen Jin Bin Wu Dongming Lan Yunjian Ma Yonghua Wang School of Food Science and Engineering South China University of TechnologyGuangzhou 510640China School of Bioscience and Bioengineering South China University of TechnologyGuangzhou 510006China Guangdong Youmei Institute of Intelligent Bio-manufacturing Co. Ltd.Foshan 528200China

Unspecific peroxygenases(UPOs, EC 1.***.2.1) is a kind of thioheme enzyme capable of catalyzing various oxidations of inert C–H bonds using H_(2)O_(2) as an oxygen donor without cofactors. However, the enhancement of the H_(2)O_(2) tolerance of UPOs is always challenging. In this study, the A161C mutant of r Dca UPO,which originates from Daldinia caldariorum, was found to be highly H_(2)O_(2)-resistant. Compared with the wild type, the mutant r Dca UPO-A161C showed a 10-h prolonged half-life and a 64% improved enzyme activity when incubated in 10 mmol/L H_(2)O_(2). The crystal structure analysis at 1.47 A showed that r Dca UPOA161C exhibited 10 α-helixes(cyan) and a series of ordered rings, forming a single asymmetric spherical structure. The two conserved domains near heme formed an active site with the catalytic PCP and EHD regions(Glu86, His87, Asp88 residues). The H_(2)O_(2) tolerance of r Dca UPO-A161C was preliminarily explored by comparing its structure with the wild type. Notably, r Dca UPO-A161C showed significantly higher catalytic efficiency than the wild type for the production of hydroxyl fatty acids. This study is anticipated to provide an insight into the structure-function relationship and expand potential applications of UPOs.

关键词： Unspecific peroxygenase molecular modification Hydrogen peroxide stability Crystal structure Hydroxyl fatty acids

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Ultrathin origami accordion-like structure of vacancy-rich graphitized carbon nitride for enhancing CO_(2) photoreduction

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Carbon Energy 2023年第4期5卷 94-104页

作者： Guangri Jia Zhongxu Wang Ming Gong Ying Wang Lu Hua Li Yilong Dong Lulu Liu Lei Zhang Jingxiang Zhao Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control Key Laboratory of Automobile Materials of MOESchool of Materials Science and EngineeringJilin UniversityChangchunJilinChina Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of EducationCollege of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbinHeilongjiangChina Institute for Frontier Materials Deakin UniversityWaurn PondsVictoriaAustralia College of Chemistry Jilin UniversityChangchunJilinChina

Retaining the ultrathin structure of two-dimensional materials is very important for stabilizing their catalytic performances.However,aggregation and restacking are unavoidable,to some extent,due to the van der Waals interlayer interaction of two-dimensional materials.Here,we address this challenge by preparing an origami accordion structure of ultrathin twodimensional graphitized carbon nitride(oa-C_(3)N_(4))with rich vacancies.This novel structured oa-C_(3)N_(4) shows exceptional photocatalytic activity for the CO_(2) reduction reaction,which is 8.1 times that of the pristine C_(3)N_(4).The unique structure not only prevents restacking but also increases light harvesting and the density of vacancy defects,which leads to modification of the electronic structure,regulation of the CO_(2) adsorption energy,and a decrease in the energy barrier of the carbon dioxide to carboxylic acid intermediate reaction.This study provides a new avenue for the development of stable highperformance two-dimensional catalytic materials.

关键词： C_(3)N_(4) CO_(2)photoreduction molecular modification photocatalysts solar energy conversion two-dimensional materials

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Recent Progress of Inorganic Hole-Transport Materials for Perovskite Solar Cells

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Chinese Journal of Chemistry 2023年第23期41卷 3373-3387页

作者： Rui Wang Xiyue Dong Yongsheng Liu The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials Institute of Polymer ChemistryCollege of Chemistry and Renewable Energy Conversion and Storage Center (RECAST)Nankai UniversityTianjin300071 China

Perovskite solar cells (PSCs) have achieved significant progress in the past decade and a certified power conversion efficiency (PCE) of 26.0% has been achieved.The widely used organic hole transport materials (HTMs) in PSCs are typically sensitive to the moisture environment and continuous light exposure.In contrast,the inorganic HTMs benefiting from their outstanding merits,such as excellent environmental stability,are considered as alternatives and have attracted much attention in PSCs.In this review,we provide a comprehensive summary of the fundamental properties and recent progress of inorganic HTMs in n-i-p and p-i-n structured PSCs.Additionally,we emphasize the importance of inorganic HTMs in the development of highly efficient and stable PSCs.

关键词： Perovskite solar cells Inorganic nanomaterials Hole transport layers Crystals molecular modification Photovoltaic properties

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Engineering the thermostability of D-lyxose isomerase from Caldanaerobius polysaccharolyticus via multiple computer-aided rational design for efficient synthesis of D-mannose

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Synthetic and Systems Biotechnology 2023年第2期8卷 323-330页

作者： Hao Wu Ming Yi Xiaoyi Wu Yating Ding Minghui Pu Li Wen Yunhui Cheng Wenli Zhang Wanmeng Mu School of Food Science and Bioengineering Changsha University of Science&TechnologyChangsha410114China State Key Laboratory of Food Science and Technology Jiangnan UniversityWuxi214122China

D-Mannose is an attractive functional sugar that exhibits many physiological benefits on human health.The demand for low-calorie sugars and sweeteners in foods are increasingly available on the market.Some sugar isomerases,such as D-lyxose isomerase(D-LIase),can achieve an isomerization reaction between D-mannose and D-fructose.However,the weak thermostability of D-LIase limits its efficient conversion from D-fructose to D-mannose.Nonetheless,few studies are available that have investigated the molecular modification of D-LIase to improve its thermal stability.In this study,computer-aided tools including FireProt,PROSS,and Consensus Finder were employed to jointly design D-LIase mutants with improved thermostability for the first time.Finally,the obtained five-point mutant M5(N21G/E78P/V58Y/C119Y/K170P)showed high thermal stability and cat-alytic activity.The half-life of M5 at 65◦C was 10.22 fold,and the catalytic efficiency towards 600 g/L of D-fructose was 2.6 times to that of the wild type enzyme,respectively.molecular dynamics simulation and intramolecular forces analysis revealed a thermostability mechanism of highly rigidity conformation,newly formed hydrogen bonds andπ-cation interaction between and within protein domains,and redistributed surface electrostatic charges for the mutant M5.This research provided a promising D-LIase mutant for the industrial production of D-mannose from D-fructose.

关键词： D-lyxose isomerase Thermostability D-mannose molecular modification

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Insulation and Flame Retardancy Improvement of PBDEs Using 3D-QSAR Model Combined with a Fuzzy Membership Function Method

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Chemical Research in Chinese Universities 2021年第3期37卷 729-738页

作者： ZHANG Shujing XIAO Jiapeng CHEN Xinyi LI Yu College of Environmental Science and Engineering North China Electric Power UniversityBeijing102206P.R.China MOE Key Laboratory of Resources and Environmental Systems Optimization North China Electric Power UniversityBeijing102206P.R.China CECEP Talroad Technology Co. Ltd.Beijing100085P.R.China

A three-dimensional quantitative structure-activity relationship(3D-QSAR)model based on the fuzzy membership function method was developed in this study,and then the model was applied to the molecular design of the enhanced comprehensive activities(insulation/flame retardancy)of polybrominated diphenyl ethers(PBDEs)considering their environmental behavior control,to develop environmental-friendly PBDE derivatives with outstanding functionality.Firstly,a fuzzy membership function method was employed to characterize the evaluation values of comprehensive activities of the functional properties of PBDEs based on the 3D-QSAR model.Secondly,a comprehensive activity 3D-QSAR model(CoMFA)of the functional properties of PBDEs was established,which demonstrated robustness and good predictive ability.Thirdly,a molecular modification scheme was designed to enhance the comprehensive activity of the functional properties of PBDEs considering the PBDE homologs BDE-138,BDE-183,and BDE-209 as target molecules.The resulting information indicated that the four PBDE derivatives with significantly enhanced functional properties,such as passing screening for toxicity,bioconcentration,migration,and biodegradability assessments with environmentally friendly results,were successfully designed(43.57%-82.14%enhancement).Finally,the mechanism analysis indicated that the enhanced functional properties of the modified PBDE derivatives were significantly related to the substitution positions and substitution groups of PBDEs.

关键词： Polybrominated diphenyl ether Three-dimensional quantitative structure-activity relationship Fuzzy membership function method Insulation/flame retardancy molecular modification

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Biochemical Characteristics and Alginate-Degrading Properties of a Novel Alginate Lyase AlgL-5 from Flammeovirga sp.MY04

Biochemical Characteristics and Alginate-Degrading Propertie...

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2015中国酶工程与糖生物工程学术研讨会

作者： Wenjun Han Jingyan Gu Yuanyuan Cheng Huihui Liu Yuezhong Li Fuchuan Li National Glycoengineering Research Center ＆ State Key Laboratory of Microbial Technology Shandong University

＜正＞Alginate is the most important polysaccharide component that contributes to the cell wall of brown seaweeds or the extracellular matrix of some bacteria pathogens.Alginate lyases can degrade alginate via theβ-e... 详细信息

关键词： Alginate lyase Flammeovirga Gene truncation Genome molecular modification Oligosaccharide

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