A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogest...A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogesterones (APs) was investigated. Taking into account the effect of various hybridized orbits on atomic electronegativities, we developed the structure descriptors with amended electronegativities to build a QSAR model. The 10-parameter model based on VMEDh yields a correlation coefficient R=0.972 and standard deviation SD=0.262, which are more desirable than those of the previous molecular electonegativity-distance vector (MEDV-4) (R=0.969, SD=0.275). By stepwise multiple linear regression, several parameters are selected to construct optimal models. The 7-parameter model based on VMEDh has R=0.960 and SD=0.276; its correlation coefficient (RCV) and standard deviation (SDCV) for leave-one-out procedure crossvalidation are respectively RCV=0.890 and SDCV=0.445. The 6-parameter MEDV-4 model has R=0.946, SD=0.304, RCV=0.903 and SDCV=0.406. It is demonstrated that VMEDh has desirable estimation performance and good predictive capability for this series of chemical compounds.展开更多
In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and...In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3 LYP method and 6-311 +(3 d, 3 p) basis set.For the first time, the 3 D quantitative structure-activity relationship(QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software.Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y =-7583.464 +54.687 X_1+94333.586 X_2,Y,X_1,and X_2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and β radiolysis stability.The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.展开更多
Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential fo...Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential for catalyst design.Herein,we prepared two Cu-Ag bimetallic catalysts with Ag nanoparticles attached to the top or the bottom of Cu nanowires.When tested in a flow cell,the Cu-Ag catalyst with Ag nanoparticles on the bottom achieved a faradaic efficiency of 54%for ethylene production,much higher than the catalyst with Ag nanoparticles on the top.The catalysts were further studied in the H-cell and zero-gap MEA cell.It was found that placing the two metals in the intensified reaction zone is crucial to triggering the tandem reaction of bimetallic catalysts.Our work elucidates the structure-activity relationship of bimetallic catalysts for CO_(2) reduction and demonstrates the importance of considering both catalyst structures and cell characteristics to achieve high activity and selectivity.展开更多
Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite s...Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite side effect.However,polysaccharides mainly extracted from natural resources,have advantages of safety,accessibility,and anti-diabetic potential.We have summarized recent research of natural polysaccharides with hypoglycemic activities,focusing on different pharmacological mechanisms in various cell and animal models.The relationships of structure-hypoglycemic effect are also discussed in detail.This review could provide a comprehensive perspective for better understanding on development and mechanism of natural polysaccharides against diabetes mellitus,which have been required by clinical studies yet.展开更多
Hyperuricemia,a metabolic disorder related to uric acid metabolism dysregulation,has become a common metabolic disease worldwide,due to changes in lifestyle and dietary structure.In recent years,owing to their high ac...Hyperuricemia,a metabolic disorder related to uric acid metabolism dysregulation,has become a common metabolic disease worldwide,due to changes in lifestyle and dietary structure.In recent years,owing to their high activity and few adverse effects,food-derived active peptides used as functional foods against hyperuricemia have attracted increasing attention.This article aims to focus on the challenge associated with peptide-specific preparation methods development,functional components identification,action mechanism(s)clarification,and bioavailability improvement.The current review proposed recent advances in producing the food-derived peptides with high anti-hyperuricemia activity by protein source screening and matched enzymatic hydrolysis condition adjusting,increased the knowledge about strategies to search antihyperuricemia peptides with definite structure,and emphasized the necessity of combining computer-aided approaches and activity evaluations.In addition,novel action mechanism mediated by gut microbiota was discussed,providing different insights from classical mechanism.Moreover,considering that little attention was paid previously on the structure-activity relationships of anti-hyperuricemia peptides,we collected the sequences from published studies and make a preliminary summary about the structure-activity relationships,which in turn provided guides for enzymatic hydrolysis optimization and bioavailability improvement.Hopefully,this article could promote the development,application and commercialization of food-derived anti-hyperuricemia peptides in the future.展开更多
基金Funded by Chongqing Medical University Scientific Research Foundation
文摘A set of novel structural descriptors (molecular hybridization electronegativity-distance vector, VMEDh) was put forward, and the quantitative structure–activity relationship (QSAR) of a series of 17α-Acetoxyprogesterones (APs) was investigated. Taking into account the effect of various hybridized orbits on atomic electronegativities, we developed the structure descriptors with amended electronegativities to build a QSAR model. The 10-parameter model based on VMEDh yields a correlation coefficient R=0.972 and standard deviation SD=0.262, which are more desirable than those of the previous molecular electonegativity-distance vector (MEDV-4) (R=0.969, SD=0.275). By stepwise multiple linear regression, several parameters are selected to construct optimal models. The 7-parameter model based on VMEDh has R=0.960 and SD=0.276; its correlation coefficient (RCV) and standard deviation (SDCV) for leave-one-out procedure crossvalidation are respectively RCV=0.890 and SDCV=0.445. The 6-parameter MEDV-4 model has R=0.946, SD=0.304, RCV=0.903 and SDCV=0.406. It is demonstrated that VMEDh has desirable estimation performance and good predictive capability for this series of chemical compounds.
文摘In this study, solutions of hydrazine and its derivatives were irradiated using a pulsed electron beam to determine the half-reaction time of radiolysis. 3 D structures of the hydrazine derivatives were optimized, and their energies were calculated using density functional theory with the B3 LYP method and 6-311 +(3 d, 3 p) basis set.For the first time, the 3 D quantitative structure-activity relationship(QSAR) equation describing the relationship between the hydrazine derivative structures and rate of radiolysis has been established using SPSS software.Pearson correlation analysis revealed a close correlation between the total energies of the molecules and half-reaction times. In the QSAR equation, Y =-7583.464 +54.687 X_1+94333.586 X_2,Y,X_1,and X_2 are the half-reaction time, total energy of the molecule, and orbital transition energy, respectively. The significance levels of the regression coefficients were 0.006 and 0.031, i.e., both less than 0.05. Thus, this model fully explains the relationship between hydrazine derivatives and β radiolysis stability.The results show that the total energy of the molecule and orbital transition energy are the main factors that influence the β radiolysis stability of these hydrazine derivatives.
基金the funding support from the National Key Research and Development Program of China(2019YFE0123400)the Tianjin Distinguished Young Scholars Fund(20JCJQJC00260)+4 种基金the Major Science and Technology Project of Anhui Province(202203f07020007)the Anhui Conch Group Co.,Ltdthe“111”Project(B16027)the funding support from the Natural Science Foundation of China(22209081)the fellowship of China Postdoctoral Science Foundation(2021M690082)。
文摘Developing bimetallic catalysts is an effective strategy for enhancing the activity and selectivity of electrochemical CO_(2) reduction reactions,where understanding the structure-activity relationship is essential for catalyst design.Herein,we prepared two Cu-Ag bimetallic catalysts with Ag nanoparticles attached to the top or the bottom of Cu nanowires.When tested in a flow cell,the Cu-Ag catalyst with Ag nanoparticles on the bottom achieved a faradaic efficiency of 54%for ethylene production,much higher than the catalyst with Ag nanoparticles on the top.The catalysts were further studied in the H-cell and zero-gap MEA cell.It was found that placing the two metals in the intensified reaction zone is crucial to triggering the tandem reaction of bimetallic catalysts.Our work elucidates the structure-activity relationship of bimetallic catalysts for CO_(2) reduction and demonstrates the importance of considering both catalyst structures and cell characteristics to achieve high activity and selectivity.
基金financially supported by the National Natural Science Foundation of China(32201969)Natural Science Foundation of Henan Province(212300410297)+3 种基金Basic Research Plan of Higher Education School Key Scientific Research Project of Henan Province(21A550014)Doctoral Research Foundation of Zhengzhou University of Light Industry(2020BSJJ015)Program for Science and Technology Innovation Talents in Universities of Henan Province(20HASTIT037)Youth Talents Project of Henan Province(2020HYTP046).
文摘Diabetes mellitus(DM)is a common multifactorial disease,causing various complications,such as chronic metabolism.The current therapies for diabetes mellitus are commercial diabetic drugs that have different definite side effect.However,polysaccharides mainly extracted from natural resources,have advantages of safety,accessibility,and anti-diabetic potential.We have summarized recent research of natural polysaccharides with hypoglycemic activities,focusing on different pharmacological mechanisms in various cell and animal models.The relationships of structure-hypoglycemic effect are also discussed in detail.This review could provide a comprehensive perspective for better understanding on development and mechanism of natural polysaccharides against diabetes mellitus,which have been required by clinical studies yet.
基金sponsored by the National Natural Science Foundation China(32270115)National Key R&D Program of China(2018YFD0901102)+1 种基金Fundamental Research Funds for the Provincial Universities of Zhejiang(SJLY2021015)K.C.Wong Magna Fund of Ningbo University。
文摘Hyperuricemia,a metabolic disorder related to uric acid metabolism dysregulation,has become a common metabolic disease worldwide,due to changes in lifestyle and dietary structure.In recent years,owing to their high activity and few adverse effects,food-derived active peptides used as functional foods against hyperuricemia have attracted increasing attention.This article aims to focus on the challenge associated with peptide-specific preparation methods development,functional components identification,action mechanism(s)clarification,and bioavailability improvement.The current review proposed recent advances in producing the food-derived peptides with high anti-hyperuricemia activity by protein source screening and matched enzymatic hydrolysis condition adjusting,increased the knowledge about strategies to search antihyperuricemia peptides with definite structure,and emphasized the necessity of combining computer-aided approaches and activity evaluations.In addition,novel action mechanism mediated by gut microbiota was discussed,providing different insights from classical mechanism.Moreover,considering that little attention was paid previously on the structure-activity relationships of anti-hyperuricemia peptides,we collected the sequences from published studies and make a preliminary summary about the structure-activity relationships,which in turn provided guides for enzymatic hydrolysis optimization and bioavailability improvement.Hopefully,this article could promote the development,application and commercialization of food-derived anti-hyperuricemia peptides in the future.
