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A comprehensive review on chemical structure,quality control,pharmacological effects,and structure-activity relationship of saponins from Zhuzishen(Rhizoma Panacis Majoris) 认领 引用
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作者 MIN Zeting XU Qianqian +7 位作者 SHI Mengqiong GUO Wei ZHANG Jihong CHEN Maohua XU Jie HU Huiquan ZHOU Gang TANG Haiming 《Journal of Traditional Chinese Medicine》 SCIE CAS CSCD 2026年第3期757-767,共11页
Zhuzishen(Rhizoma Panacis Majoris)is the dried rhizome and root of Panax japonicus C.A.Meyer.var major(Burk.)C.Y.Wu et K.M.Feng or Panax japonicus Meyer.Var.bipinnatifidus(Seem.)C.Y.Wu et K.M.Feng,which belongs to the... Zhuzishen(Rhizoma Panacis Majoris)is the dried rhizome and root of Panax japonicus C.A.Meyer.var major(Burk.)C.Y.Wu et K.M.Feng or Panax japonicus Meyer.Var.bipinnatifidus(Seem.)C.Y.Wu et K.M.Feng,which belongs to the Araliaceae family and corresponds to liver,lung and stomach meridians.The main active ingredients of Zhuzishen(Rhizoma Panacis Majoris)are triterpenoid saponins,consisting of pentacyclic triterpenoid saponins and tetracyclic triterpenoid saponins.Saponins from Zhuzishen(Rhizoma Panacis Majoris)exhibit a wide range of pharmacological activities,including the protection of cardiovascular and cerebrovascular systems,central nervous system,and liver,as well as anti-inflammatory and anti-tumor effects.Current research indicated that the pharmacological mechanism of triterpenoid saponins is closely related to their chemical structure,signaling pathways and expression of related proteins.To further study the pharmacological effects of saponins from Zhuzishen(Rhizoma Panacis Majoris),this review systematically summarizes their chemical structure,quality control,pharmacological effects,and structure-activity relationship of saponins from Zhuzishen(Rhizoma Panacis Majoris),which provide a reference for further research and to promote the extensive application of saponins from Zhuzishen(Rhizoma Panacis Majoris)in the pharmaceutical field. 展开更多
关键词 Zhuzishen(Rhizoma Panacis Majoris) saponins quality control pharmacological activities structure-activity relationship review
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Structure-activity relationship studies of 3,4-disubstitued indole-2-ketone derivatives identify a potent glutaminyl cyclase inhibitor with antitumor activity against breast cancer 认领 引用
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作者 Hui Lei Yingying Jiang +12 位作者 Jiayu Liu Weifeng Zhang Fanbo Meng Jun Mou Wenyi Liu Pengcheng Lei Rui Xiong Zan Xu Hang Zhang Yanjun Wang Guo-Bo Li Lingling Yang Hua-Li Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第6期431-436,共6页
Glutaminyl cyclase(QC),a key enzyme catalyzing the pyroglutamate modification of bioactive peptides,has emerged as a promising pharmacological target in cancer and other human diseases.Inhibition of QC activity repres... Glutaminyl cyclase(QC),a key enzyme catalyzing the pyroglutamate modification of bioactive peptides,has emerged as a promising pharmacological target in cancer and other human diseases.Inhibition of QC activity represents a potential therapeutic strategy for diseases associated with QC dysregulation,suggesting that QC inhibitors might be as promising therapeutic approach for these diseases.Building upon our previous lead compound 1(half maximal inhibitory concentration(IC50):Golgi resident QC(gQC),3.22µmol/L;secretory QC(sQC),4.04µmol/L),we performed systematic structural optimization to develop novel 3,4-disubstituted indole-2-ketone derivatives.Structure-activity relationship(SAR)studies identified highly active gQC and sQC inhibitors(compounds 24,28,and 29)with significantly enhanced QC inhibitory activity.Among them,28 exhibited superior inhibitory activity against gQC(IC50=0.095µmol/L)compared to sQC(IC50=1.33µmol/L),and could most significantly improve the thermal stability of gQC protein.Using compound 17 with similar structure but 130 times lower gQC inhibitory activity than 28 as a negative control,the in vitro anti-tumor activity study found that 28 can bind to gQC in MDA-MB-231 breast cancer cells and significantly inhibit the growth and migration,by affecting cell proliferation and inducing G0/G1 phase cell cycle arrest.In nude mice bearing MDA-MB-231 cell xenograft,intratumor injection of 28(25 mg/kg)produced 40.6%inhibition rates.This work not only provides structural basis and new leads for drug discovery targeting QC,but also presents compelling evidence supporting QC,especially gQC as a potential target for breast cancer therapy. 展开更多
关键词 Glutaminyl cyclase Qc inhibitor Structure-activity relationship Cancer MDA-MB-231 cell
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Research progress of polysaccharide structure-activity relationship 认领 引用
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作者 Hongjin Zhou Abudukahaer Wubuli +2 位作者 Yingyi Wu Zheng Lü Jinyao Li 《Food Science and Human Wellness》 SCIE CAS CSCD 2026年第5期2014-2038,共25页
The biological activities of polysaccharides are affected by a variety of factors such as monosaccharide composition,molecular weight,glycosidic bond type,branching degree,molecular conformation and functional groups,... The biological activities of polysaccharides are affected by a variety of factors such as monosaccharide composition,molecular weight,glycosidic bond type,branching degree,molecular conformation and functional groups,and are closely related to structural features.In order to clarify the structure of polysaccharides as much as possible,it is necessary to characterize and simulate the structure of polysaccharides based on primary structure characterization,and further describe or visualize the three-dimensional structure of polysaccharides.A large number of studies have shown that polysaccharides from different sources and structures participate in or directly exert their activities in the fields of anti-tumor,anti-oxidation,and immune regulation related to immunology anticoagulation,hypoglycemia,lipid-lowering,anti-fatigue,and other activities.The structural modification/modification of polysaccharides provides the possibility to improve the activity,efficiency,or functional specificity of polysaccharides.Due to the diversity and complexity of the structure of polysaccharides,the structural prediction is not complete and of high accuracy,and the functional prediction is limited by the diversity of binding receptors,so the downstream pathways involved cannot be accurately located.Therefore,it is necessary to consider the comprehensive results from multiple perspectives in the study of the mechanism of exerting biological activity.Structural detection and analysis of polysaccharides are inextricably linked to the development of polysaccharide biological activities,which can be easily predicted through structural analysis and summarization of structural patterns. 展开更多
关键词 Polysaccharides Structure-activity relationship Biological functions Mechanism
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Unraveling structure-activity relationships in 2-D covalent organic frameworks for photocatalysis:From molecular engineering to high-performance optimization 认领 引用
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作者 Jiaying Liu Yu Fang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2026年第6期47-87,共41页
Faced with national fossil energy depletion and worsening environmental pollution,the shift to renewable energy is urgent.Solar energy,as a green and eco-friendly option,is converted into storable secondary energy to ... Faced with national fossil energy depletion and worsening environmental pollution,the shift to renewable energy is urgent.Solar energy,as a green and eco-friendly option,is converted into storable secondary energy to achieve carbon neutrality.Photocatalysts are key for this solar-to-secondary energy conversion,and two-dimensional covalent organic frameworks(2-D COFs)are highly promising candidates due to their large specific surface area,excellent stability,and flexible structural design.This paper comprehensively reviews the structural design of 2-D COFs,photocatalytic mechanisms,and the structure-function relationship.It also explores their applications in six fields:carbon dioxide reduction for carbon mitigation,uranium extraction from seawater for resource security,hydrogen peroxide synthesis as an eco-friendly alternative,organic transformation with high selectivity,and pollutant degradation for environmental improvement and hydrogen synthesis as a renewable energy.However,2-D COFs face challenges in the photocatalytic field,including a limited light absorption range and relatively low charge separation efficiency.These issues hinder their full-scale application and performance optimization.Despite these obstacles,this study provides key insights and future directions for advancing 2-D COFs,aiming to inspire further research to overcome current limitations and unlock their full potential. 展开更多
关键词 Photocatalyst Two-dimensional porous materials Covalent organic frameworks Structure-activity relationship Reaction mechanism
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Investigating the impact of propylene oxide and 1,2-butylene oxide on the structure-activity relationship offatty alcohol ethers 认领 引用
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作者 Hongyang Wang Huibin Liang +3 位作者 Chunyu Wang Ke Zhang Jingjie Zhou Tao Geng 《日用化学工业（中英文）》 CAS 北大核心 2026年第7期841-852,共12页
This study aimed to elucidate the impact of propylene oxide(PO)and 1,2-butylene oxide(BO)incorporation on the properties of AEO7 surfactant.A comparative investigation was conducted on the salt tolerance,alkali res... This study aimed to elucidate the impact of propylene oxide(PO)and 1,2-butylene oxide(BO)incorporation on the properties of AEO7 surfactant.A comparative investigation was conducted on the salt tolerance,alkali resistance,foaming,emulsification,wetting ability,cloud point,pour point,and detergency of the pristine and modified surfactants.The results demonstrated that the introduction of PO or BO groups generally compromised the alkali resistance of AEO7,with BO exerting a more detrimental effect.Modification also altered salt tolerance,and BO incorporation notably reduced water solubility and salt tolerance.Both PO and BO significantly accelerated defoaming kinetics,with BO-modified variants exhibiting superior performance.Emulsifyingability was markedly enhanced due to improved compatibility between the surfactant hydrophobic tail and the oil phase.Wetting performance was also improved,particularly in BO-modified samples.Furthermore,the incorporation of PO/BO led to a distinct reduction in both cloud point and pour point,which showed a clear correlation with the type and extent of hydrophobic modification.Regarding detergency,PO modification improved the removal of sebum soil,whereas BO incorporation reduced the cleaning efficiency for both carbon black and sebum soils.This work provides fundamental experimental evidence and theoretical insights for the targeted molecular design and performance optimization of alkoxylated surfactants. 展开更多
关键词 alcohol ethoxylate propylene oxide/butylene oxide modification surfactant salt tolerance emulsification performance structure-property relationship
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Unraveling the structure-activity relationship of triazine-fused energetic molecules: Targeted performance modulation through substituent effects 认领 引用 被引量：1
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作者 Ziwu Cai Tianyu Jiang +2 位作者 Wei Guo Yunhe Jin Wenquan Zhang 《Defence Technology（防务技术）》 SCIE EI CAS CSCD 2025年第12期59-69,共11页
This study preliminarily investigates the structure-activity relationships of novel [5,6]-fused ring energetic materials derived from the 6-nitro-7-azido-pyrazol [3,4-d][1,2,3]triazine 2-oxide(ICM-103) skeleton, empha... This study preliminarily investigates the structure-activity relationships of novel [5,6]-fused ring energetic materials derived from the 6-nitro-7-azido-pyrazol [3,4-d][1,2,3]triazine 2-oxide(ICM-103) skeleton, emphasizing the role of functional group substitution in tailoring key properties such as detonation performance and mechanical sensitivity. Strategic incorporation of nitrogen-rich substituents(e.g., hydrazine, guanidine) into the 1,2,3-triazine 2-oxide framework yielded compounds with diverse performance characteristics. Notably, compound 2 demonstrates energy performance(D = 8916 m·s-1 and P = 36.80 GPa) comparable to RDX, yet with lower mechanical sensitivity(IS = 37 J). Theoretical calculations show that the properties of the substituents themselves and their coupling with the molecular skeleton jointly determine the key properties of the target molecules. This study provides a framework for the customized design of energetic materials by linking the chemical properties of substituents with the performance parameters of target molecules. These findings highlight the potential of local molecular structural modification driven by structure-activity relationship analysis in promoting the development of next-generation energetic materials and lay a solid foundation for future research in this field. 展开更多
关键词 Structure-activity relationship Substituent effects Energetic molecules 1 2 3-Triazine 2-oxide Performance regulation
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Physicochemical properties,bioactivities and structure-activity relationships of polysaccharides from Nostoc flagelliforme grown under three different culture conditions 认领 引用
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作者 Yanru Li Shigang Shen +5 位作者 Longfei Wang Mengyuan Li Yan Zhang Shiru Jia Ruiying Zhu Peipei Han 《Food Science and Human Wellness》 SCIE CAS CSCD 2025年第12期5053-5065,共13页
The physicochemical properties,structural characteristics,antioxidant,radioprotective and lipid-lowering activities,as well as the underlying structure-activity relationships of polysaccharides extracted from Nostoc f... The physicochemical properties,structural characteristics,antioxidant,radioprotective and lipid-lowering activities,as well as the underlying structure-activity relationships of polysaccharides extracted from Nostoc flagelliforme grown under normal(WL-EPS-1),salt stress(NaCl-EPS-1)and mixotrophic culture conditions(Glu-EPS-1)were studied.The results demonstrated that WL-EPS-1,NaCl-EPS-1 and Glu-EPS-1 were heteropolysaccharides comprising different proportions of monosaccharides and uronic acid,with different average molecular weights of 0.99×103,1.09×103and 1.18×103kDa,respectively.Their intrinsic viscosity were significantly different,at 24.72,29.98,and 41.06 dL/g,respectively.The functional groups of polysaccharides were not greatly affected,but the chemical composition,triple-helix structure,chain length and surface morphology were significantly influenced by culture conditions.In vitro bioactivity assays showed that the antioxidant activity generally increased in the order of WL-EPS-1<NaCl-EPS-1<Glu-EPS-1,while NaCl-EPS-1 had the best radioprotective effect,and Glu-EPS-1 had the best lipid-lowering effect.In addition,the structure-activity relationship of the polysaccharides was analyzed by partial least squares,which revealed that the most important factors affecting the antioxidant,radioprotective and lipid-lowering activities of polysaccharides were viscosity and molecular weight.This study provides a strategy for obtaining high-bioactivity polysaccharides by appropriate regulation of culture conditions,as well as opening new directions for the molecular modification of polysaccharides. 展开更多
关键词 Liquid fermentation Microalgal polysaccharides Characterization Antioxidant,radioprotective and lipid-lowering activities Structure-activity relationship
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Unlocking potent anti-tuberculosis natural products through structure-activity relationship analysis 认领 引用
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作者 Delfly Booby Abdjul Fitri Budiyanto +5 位作者 Joko Tri Wibowo Tutik Murniasih Siti Irma Rahmawati Dwi Wahyu Indriani Masteria Yunovilsa Putra Asep Bayu 《Natural Products and Bioprospecting》 CSCD 2025年第5期69-95,共27页
Tuberculosis(TB)remains a world health problem due to the high number of affected individuals,high mortal-ity rates,prolonged treatment durations,and the increasing prevalence of resistance to commercial TB drugs.The ... Tuberculosis(TB)remains a world health problem due to the high number of affected individuals,high mortal-ity rates,prolonged treatment durations,and the increasing prevalence of resistance to commercial TB drugs.The emergence of resistance to anti-TB drugs has necessitated urgent research into drug discovery and development,focusing on novel mechanisms of action against Mycobacterium tuberculosis resistant strains.Natural products,with their remarkable structural diversity and bioactivity,are promising sources for the development of newTB drugs or the identification of potential chemical scaffolds exhibiting potent and novel biological activity with mini-mal or no cytotoxicity to host cells.This review focuses on potent anti-TB natural products with minimum inhibitory concentration(MIC)values below 5 μg mL-1 and examines their structure-activity relationship(SAR).Significant characteristics and relevant biological properties of each compound were analysed using a Random Forest,machine learning algorithm,to explore SAR.Using molecular docking,AutoDock Vina was utilised to assess molecular interac-tions with protein targets,and predictive accuracy was enhanced using the XGBoost machine learning model.These analyses provide insights into the mode of action of these compounds and help identify key structural features con-tributing to their anti-TB activity.In addition,this review examines the correlation between the potency of selected anti-TB compounds and their cytotoxicity,offering valuable insights for the identification of promising scaffolds in TB drug discovery. 展开更多
关键词 Tuberculosis Natural Products Structure-activity relationship Anti-TB scaffold
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Review on mechanisms and structure-activity relationship of hypoglycemic effects of polysaccharides from natural resources 认领 引用 被引量：31
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作者 Xiaolong Ji Jianhang Guo +3 位作者 Tengzheng Cao Tingting Zhang Yanqi Liu Yizhe Yan 《Food Science and Human Wellness》 SCIE CAS CSCD 2023年第6期1969-1980,共12页
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
关键词 Polysaccharides Hypoglycemic effect Mechanisms Structure-activity relationship
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A strategy for structure-activity relationship study on antioxidants in Echinops latifolius Tausch extracts by online HPLC-radical scavenging detection coupled with ESI-IT-TOF-MSn 认领 引用 被引量：8
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作者 Xin Dong Hong Wang +3 位作者 Feixiang Ma Jianping Gao Shizhong Chen Peifeng Xue 《Journal of Chinese Pharmaceutical Sciences》 CAS CSCD 2021年第4期267-279,共13页
Echinops latifolius Tausch(ELT)is the traditional Mongolian medicine for the treatment of osteoporosis,and the ambiguous composition of active ingredients is an important factor in restricting the modernization and gl... Echinops latifolius Tausch(ELT)is the traditional Mongolian medicine for the treatment of osteoporosis,and the ambiguous composition of active ingredients is an important factor in restricting the modernization and globalization of this herb.Considering the traditional activity screening strategy is time-consuming and labor intensive,online HPLC active ingredient detection coupled with ESI-IT-TOF-MSn strategy was employed in this study to isolate,identify and screen active compounds from the herbal medicines at the same time.The structure-activity relationship of these compounds was elucidated as well.Owing to the association of osteoporosis progression and oxidative stress,the antioxidants screening from ELT could be a good interpretive of the active substance in this herb.Meanwhile,DPPH equivalent method was an indicative of the most powerful antioxidant in ELT.Consequently,the screening and identification of the antioxidants in ELT was performed by using on-line HPLC-radical scavenging detection coupled with ESI-IT-TOF-MSn strategy,and the structure-activity relationship was investigated based on DPPH equivalent method.Finally,20 constituents(including apigenin glucosides,caffeic acid,biscaffeoylquinic acids,biscaffeoylquinic acid methyl esters,ect.)were characterized in ELT extracts,and 18 components showed appreciable radical scavenging capacity.In addition,the structure-activity relationship study was carried out based on 14 compounds isolated from our laboratory,and the structural requirements of the compounds on antioxidant activity were obtained:(1)compounds with phenolic hydroxyl groups could have antioxidant activity;(2)the antioxidant activity could not be facilitated by the number of hydroxyl groups,but affected by the number of caffeoyl groups;(3)the substitution position of caffeoyl on quinic acid had a greater influence on DPPH activity;(4)methoxy groups could reduce the antioxidant activity.Collectively,this work provided the biochemical perspective to link active compounds and anti-osteoporosis action of ELT,and further explained how ELT worked in osteoporosis patients with bone loss. 展开更多
关键词 Echinops latifolius Tausch Antioxidants Structure-activity relationship Online HPLC-radical scavenging detection ESI-IT-TOF-MSn
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Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus 认领 引用 被引量：8
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作者 Hui ZHANG Lu ZHANG +4 位作者 Li-juan PENG Xiao-wu DONG Di WU Vivian Chi-Hua WU Feng-qin FENG 《Journal of Zhejiang University-SCIENCE B》 SCIE CAS CSCD 2012年第2期83-93,共11页
Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined ... Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay.Monoglycerides of fatty acids were the most potent class of fatty acids,among which monotridecanoin possessed the most potent antimicrobial activity.The conventional quantitative structure-activity relationship(QSAR)and comparative molecular field analysis(CoMFA)were performed to establish two statistically reliable models(conventional QSAR:R2=0.942,Q 2 LOO=0.910;CoMFA:R 2=0.979,Q 2=0.588,respectively).Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents. 展开更多
关键词 Fatty acid derivatives Quantitative structure-activity relationship Comparative molecular field analysis Antimicrobial activity
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Determination of structure-activity relationships between fentanyl analogs and human μ-opioid receptors based on active binding site models 认领 引用 被引量：3
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作者 Ming Liu Xiaoli Liu +2 位作者 Ping Wan Qiangsan Wu Wenxiang Hu 《Neural Regeneration Research》 SCIE CAS CSCD 2011年第4期267-276,共10页
Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison o... Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison of three types of μ-opioid receptor protein sequence homologous rates was made. The secondary receptor structure was predicted, the model reliability was assessed and verified using the Ramachandran plot and ProTab analysis. The predictive ability of the CoMFA model was further validated using an external test set. Using the Surflex-Dock program, a series of fentanyl analog molecules were docked to the receptor, the calculation results from Biopolymer/SitelD showed that the receptor had a deep binding area situated in the extracellular side of the transmembrane domains （TM） among TM3, TM5, TM6, and TMT. Results suggested that there might be 5 active areas in the receptor. The important residues were Asp147, Tyr148, and Tyr149 in TM3, Trp293, and His297 in TM6, and Trp318, His319, Ile322, and Tyr326 in TM7, which were located at the 5 active areas. The best fentanyl docking orientation position was the piperidine ring, which was nearly perpendicular to the membrane surface in the 7 TM domains. Molecular dynamic simulations were applied to evaluate potential relationships between ligand conformation and fentanyl substitution. 展开更多
关键词 μ-opioid receptor fentanyl analogs agonist active site structure-activity relationship
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New Descriptors of Amino Acids and Its Applications to Peptide Quantitative Structure-activity Relationship 认领 引用 被引量：2
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作者 舒茂 霍丹群 +3 位作者 梅虎 梁桂兆 张梅 李志良 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2008年第11期1375-1383,共9页
A new set of descriptors, HSEHPCSV （component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions）, were derived from principal component analyses of 95 physic... A new set of descriptors, HSEHPCSV （component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions）, were derived from principal component analyses of 95 physicochemical variables of 20 natural amino acids separately according to different kinds of properties described, namely, hydrophobic, steric, and electronic properties as well as hydrogen bonding contributions. HSEHPCSV scales were then employed to express structures of angiotensin-converting enzyme inhibitors, bitter tasting thresholds and bactericidal 18 peptide, and to construct QSAR models based on partial least square （PLS）. The results obtained are as follows： the multiple correlation coefficient （R2cum） of 0.846, 0.917 and 0.993, leave-one-out cross validated Q2cm of 0.835, 0.865 and 0.899, and root-mean-square error for estimated error （RMSEE） of 0.396, 0.187and 0.22, respectively. Satisfactory results showed that, as new amino acid scales, data of HSEHPCSV may be a useful structural expression methodology＇for the studies on peptide QSAR （quantitative structure-activity relationship） due to many advantages such as plentiful structural information, definite physical and chemical meaning and easy interpretation. 展开更多
关键词 peptide quantitative structure-activity relationship principal component analysis genetic algorithm partial least square
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Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones 认领 引用 被引量：2
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作者 李小红 张现周 +2 位作者 程新路 杨向东 朱遵略 《Chinese Journal of Chemical Physics》 SCIE EI CAS 北大核心 2006年第2期143-148,共6页
Density functional theory （DFT） was used to calculate molecular descriptors （properties） for 12 fluoro-quinolone with anti-S.pneumoniae activity. Principal component analysis （PCA） and hierarchical cluster analy... Density functional theory （DFT） was used to calculate molecular descriptors （properties） for 12 fluoro-quinolone with anti-S.pneumoniae activity. Principal component analysis （PCA） and hierarchical cluster analysis （HCA） were employed to reduce dimensionality and investigate in which variables should be more effective for classifying fluoroquinolones according to their degree of an-S.pneumoniae activity. The PCA results showed that the variables ELUMO, Q3, Q5, QA, logP, MR, VOL and △EHL of these compounds were responsible for the anti-S.pneumoniae activity. The HCA results were similar to those obtained with PCA.The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with antiS.pneumoniae activity. By using the chemometric results, 6 synthetic compounds were analyzed through the PCA and HCA and two of them are proposed as active molecules with anti-S.pneumoniae, which is consistent with the results of clinic experiments. 展开更多
关键词 Structure-activity relationship Density functional theory Principal component analysis Hierarchical cluster analysis
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A Systematic Review of Uric Acid Transporter 1(URAT1) Inhibitors for the Treatment of Hyperuricemia and Gout and an Insight into the Structure-activity Relationship(SAR) 认领 引用 被引量：2
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作者 蔡文卿 刘巍 +2 位作者 刘长鹰 王建武 赵桂龙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第6期897-910,共14页
Gout is caused by the deposition of uric acid as monosodium urate（MSU）. Chronic hyperuricemia is the necessary condition for MSU deposition, which arises from over-production and/or under-excretion of uric acid. Ren... Gout is caused by the deposition of uric acid as monosodium urate（MSU）. Chronic hyperuricemia is the necessary condition for MSU deposition, which arises from over-production and/or under-excretion of uric acid. Renal under-excretion of uric acid accounts for greater than 90% of the patients with hyperuricemia, making URAT1 inhibitors, which act through uricosuric effect a promising class of urate-lowering therapy（ULT）. This review aims at the summary and discussion of the latest development of URAT1 inhibitors for the treatment of hyperuricemia and gout and providing an insight into their structure-activity relationship（SAR）, which will be helpful to the design of URAT1 inhibitors for both academic research and pharmaceutical industry. The current development pipeline of URAT1 inhibitors is promising and encouraging. 展开更多
关键词 gout hyperuricemia urate-lowering therapy uricosuric URAT1 inhibitor,structure-activity relationship （SAR）
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Quantitative Structure-activity Relationship Study on the Antioxidant Activity of Carotenoids 认领 引用 被引量：2
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作者 孙玉敬 庞杰 +2 位作者 叶兴乾 吕元 李俊 《Chinese Journal of Structural Chemistry》 SCIE CAS 2009年第2期163-170,共8页
Carotenoids are a family of effective active oxygen scavengers, which can reduce the danger of occurrence of chronic diseases such as cardiovascular disease, cataract, cancer, and so on. The quantitative structure-act... Carotenoids are a family of effective active oxygen scavengers, which can reduce the danger of occurrence of chronic diseases such as cardiovascular disease, cataract, cancer, and so on. The quantitative structure-activity relationship （QSAR） equation between carotenoids and antioxidant activity was established by quantum chemistry AM1, molecular mechanism （MM＋） and stepwise regression analysis methods, and the model was evaluated by leave-one-out approach. The results showed that the significant molecular descriptors related to the antioxidant activity of carotenoids were the energy difference （E_HL） between the lowest unoccupied molecular orbital （LUMO） and the highest occupied molecular orbital （HOMO） and ionization energy （Eiso）. The model showed a good predictive ability （Q^2 〉 0.5）. 展开更多
关键词 quantitative structure-activity relationship antioxidant activity carotenoids
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Quantitative Structure-activity Relationship(QSAR) Study of Toxicity of Substituted Aromatic Compounds to Photobacterium Phosphoreum 认领 引用 被引量：2
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作者 荆国华 李小林 周作明 《Chinese Journal of Structural Chemistry》 SCIE CAS 2010年第8期1189-1196,共8页
With the artificial neural network（ANN） method combined with the multiple linear regression（MLR）,based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity... With the artificial neural network（ANN） method combined with the multiple linear regression（MLR）,based on a series of quantum chemical descriptors and molecular connectivity indexes,quantitative structure-activity relationship（QSAR） models to predict the acute toxicity（-lgEC50） of substituted aromatic compounds to Photobacterium phosphoreum were established.Four molecular descriptors that appear in the MLR model,namely,the second order valence molecular connectivity index（2XV）,the energy of the highest occupied molecular orbital（EHOMO）,the logarithm of n-octyl alcohol/water partition coefficient（logKow） and the Connolly molecular area（MA）,were inputs of the ANN model.The root-mean-square error（RMSE） of the training and validation sets of the ANN model are 0.1359 and 0.2523,and the correlation coefficient（R） is 0.9810 and 0.8681,respectively.The leave-one-out（LOO） cross validated correlation coefficient（Q L2OO） of the MLR and ANN models is 0.6954 and 0.6708,respectively.The result showed that the two methods are complementary in the calculations.The regression method gave support to the neural network with physical explanation,and the neural network method gave a more accurate model for QSAR.In addition,some insights into the structural factors affecting the acute toxicity and toxicity mechanism of substituted aromatic compounds were discussed. 展开更多
关键词 quantitative structure-activity relationship artificial neural network multiple linear regression acute toxicity substituted aromatic compounds
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Advances in selective catalytic oxidation of ammonia (NH3-SCO): A review of catalyst structure-activity relationship and design principles 认领 引用 被引量：1
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作者 Zhao Li Chunxue Wang +6 位作者 Junjun Qiu Yixing Ma Chi Wang Xin Sun Kai Li Ping Ning Fei Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第1期169-180,共12页
NH3 in ambient air directly leads to an increase in the aerosol content in the air. These substances lead to the formation of haze to various environmental problems after atmospheric circulation and diffusion. Cont... NH3 in ambient air directly leads to an increase in the aerosol content in the air. These substances lead to the formation of haze to various environmental problems after atmospheric circulation and diffusion. Controlling NH3 emissions caused by ammonia escaping from mobile and industrial sources can effectively reduce the NH3 content in ambient air. Among the various NH3 removal methods, the selective catalytic oxygen method (NH3-SCO) is committed to oxidizing NH3 to environmentally harmless H2O and N2;therefore, it is the most valuable and ideal ammonia removal method. In this review, the characteristics of loaded and core-shell catalysts in NH3-SCO have been reviewed in the context of catalyst structure-activity relationships, and the H2O resistance and SO2 resistance of the catalysts are discussed in the context of practical application conditions. Then the effects of the valence state of the active center, oxygen species on the catalyst surface, dispersion of the active center and acidic sites on the catalyst performance are discussed comprehensively. Finally, the shortcomings of the existing catalysts are summarized and the catalyst development is discussed based on the existing studies. 展开更多
关键词 Ammonia Selective catalytic oxidation Active metals and supports Influence of gas composition Reaction mechanism Catalyst structure-activity relationship
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Quantitative Structure-activity Relationship Studies on the Antioxidant Activity and Gap Junctional Communication of Carotenoids 认领 引用 被引量：1
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作者 孙玉敬 吴丹 +3 位作者 刘东红 陈健初 沈妍 叶兴乾 《Chinese Journal of Structural Chemistry》 SCIE CAS 2010年第9期1362-1372,共11页
The antioxidant and gap junctional communication（GJC） activities of carotenoids are known to be the two main anticancer mechanisms.Quantitative structure-activity relationship（QSAR） models of the two activities we... The antioxidant and gap junctional communication（GJC） activities of carotenoids are known to be the two main anticancer mechanisms.Quantitative structure-activity relationship（QSAR） models of the two activities were developed using stepwise regression and multilayer perceptron neural network based on the calculated descriptors of quantum chemistry.The results showed that the significant molecular descriptor related to the antioxidant activity of carotenoids was the HOMO-LUMO energy gap（EHL） and the molecular descriptor related to the GJC was the lowest unoccupied molecular orbital energy（ELUMO）.The two models of antioxidant activity both showed good predictive power,but the predictive power of the neural network QSAR model of antioxidant activity was better.In addition,the two GJC models have similar,moderate predictive power.The possible mechanisms of antioxidant activity and GJC of carotenoids were discussed. 展开更多
关键词 carotenoids antioxidant activity gap junctional communication multilayer perceptron neural network quantitative structure-activity relationship
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Application of PCA and HCA to the Structure-activity Relationship(SAR) Study of Fluoroquinolones 认领 引用 被引量：1
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作者 LI Xiao-Hong ZHANG Rui-Zhou +1 位作者 CHENG Xin-Lu YANG Xiang-Dong 《Chinese Journal of Structural Chemistry》 SCIE CAS 北大核心 2006年第11期1351-1358,共8页
Density functional theory （DFT） was used to calculate a set of molecular descri ptors （properties） for 14 fluoroquinolones with anti-B.fragilis activity. Principal component analysis （PCA） and hierarchical clust... Density functional theory （DFT） was used to calculate a set of molecular descri ptors （properties） for 14 fluoroquinolones with anti-B.fragilis activity. Principal component analysis （PCA） and hierarchical cluster analysis （HCA） were employed in order to reduce dimensionality and investigate which subset of variables should be more effective for classifying fluoroquinolones according to their an-B.fragilis activity degree. The PCA shows that the variables of ELUMO, AEHL, μ, Q2, Q3, Q5, Q6, QB, LogP, MR and MP are responsible for the separation between compounds with higher and lower anti-B.fragilis activities. The HCA results are similar to those obtained with PCA. By using the chemometric results, 4 synthetic compounds were analyzed through PCA and HCA, and 2 of them are proposed as active molecules against B.fragilis, which is consistent with the results of clinic experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with anti-B.fragilis activity. 展开更多
关键词 structure-activity relationship DFT PCA HCA
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