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Acta Pharmaceutica Sinica B 2024年第7期14卷 2901-2926页

作者： Xiaoman Mao Shuang Wu Dandan Huang Chong Li College of Pharmaceutical Sciences Southwest UniversityChongqing 400715China Medical Research Institute Southwest UniversityChongqing 400715China School of Pharmaceutical Sciences Southern Medical UniversityGuangzhou 510515China

Despite the considerable advancements in chemotherapy as a cornerstone modality in cancer treatment,the prevalence of complications and pre-existing diseases is on the rise among cancer patients along with prolonged survival and aging *** relationships between these disorders and cancer are intricate,bearing significant influence on the survival and quality of life of individuals with cancer and presenting challenges for the prognosis and outcomes of ***,we review the prevailing complications and comorbidities that often accompany chemotherapy and summarize the lessons to learn from inadequate research and management of this scenario,with an emphasis on possible strategies for reducing potential complications and alleviating comorbidities,as well as an overview of current preclinical cancer models and practical advice for establishing bio-faithful preclinical models in such complex context.

关键词： Complications Comorbidities Chemotherapy Preclinical cancer models drug design drug delivery

Research Progress of Structure Based Antitumor drug design

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Chinese Journal of Structural Chemistry 2020年第12期39卷 2085-2090,2053页

作者：张蕾陈卓 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China

At present,the development of antineoplastic drugs has been highly *** strategies have been developed to explore the safety and effectiveness of antitumor *** recent years,the progress of structural analysis of tumor-associated proteins provides a solid foundation for the design of new targeted drugs through efficient prediction and screening *** this review,we briefly summarize the research and development of new antitumor drugs based on structure to enhance tumor targeting property and reduce side effects.

关键词： structure drug design antitumor

Structure-based drug design of a novel family of chalcones as PPARα agonists:virtual screening,synthesis,and biological activities in vitro

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Acta Pharmacologica Sinica 2007年第12期28卷 2040-2052页

作者： Xiang-hua LI~(2,3),Han-jun ZOU~(2,3),An-hui WU~2,Yang-liang YE~2,Jian-hua SHEN~(2,4)~2 drug Discovery and design Center,State Key Laboratory of drug Research,Shanghai Institute of Materia Medica,Chinese Academy ofSciences,Shanghai 201203,China drug Discovery and design Center State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai China

Aim:To design and synthesize a novel class of peroxisome proliferator-activatedreceptors (PPAR)α agonists,which is obtained by the combination of the classi-cal fibrate"head group",a linker with appropriate length and a ***:Thirty seven compounds were designed and identified employing the virtualscreening *** compounds were then selected for synthesis and bioas-say according to the virtual screening results,structural similarity,and ***:Six new compounds (4b and 4d-h) were synthesized *** were found to be potent PPARα agonists,compound 4 h being themost prominent with a 50% effective concentration value of 0.06 μmol/***:This study provides a promising novel family of chalcones with a potentialhypolipidemic effect.

关键词： peroxisome proliferator-activated receptors drug design virtual screening

Insights into the structural biology of G-protein coupled receptors impacts drug design for central nervous system neurodegenerative processes

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Neural Regeneration Research 2013年第24期8卷 2290-2302页

作者： Farfán-García Eunice Dalet Trujillo-Ferrara José Guadalupe Castillo-Hernández María del Carmen Guerra-Araiza Christian Humberto Soriano-Ursúa Marvin Antonio Escuela Superior de Medicina Instituto Politécnico Nacional. Plan de San Luis y Díaz Mirón s/n Col. Casco de Santo Tomas

In the last few years, there have been important new insights into the structural biology of G-protein coupled receptors. It is now known that allosteric binding sites are involved in the affinity and selec- tivity of ligands for G-protein coupled receptors, and that signaling by these receptors involves both G-protein dependent and independent pathways. The present review outlines the physiological and pharmacological implications of this perspective for the design of new drugs to treat disorders of the central nervous system. Specifically, new possibilities are explored in relation to allosteric and or- thosteric binding sites on dopamine receptors for the treatment of Parkinson＇s disease, and on muscarinic receptors for Alzheimer＇s disease. Future research can seek to identify ligands that can bind to more than one site on the same receptor, or simultaneously bind to two receptors and form a dimer. For example, the design of bivalent drugs that can reach homo/hetero-dimers of D2 dopa- mine receptor holds promise as a relevant therapeutic strategy for Parkinson＇s disease. Regarding the treatment of Alzheimer＇s disease, the design of dualsteric ligands for mono-oligomeric mus- carinic receptors could increase therapeutic effectiveness by generating potent compounds that could activate more than one signaling pathway.

关键词： neural regeneration G-Protein coupled receptors structural biology drug design neurodegenera-tive disorders , oligomedzation biased signaling Parkinson's disease Alzheimer's disease dopa-mine receptors muscarinic receptors grants-supported paper neuroregeneration

Structure-based protein-protein interaction networks and drug design

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Frontiers of Electrical and Electronic Engineering in China 2013年第3期8卷 183-191页

作者： Hammad Naveed Jingdong J. Han Chinese Academy of Sciences Key Laboratory of Computational Biology Chinese Academy of Sciences-Max Planck PartnerInstitute for Computational Biology Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai200031 China

Proteins carry out their functions by interacting with other proteins and small molecules, forming a complex interaction network. In this review, we briefly introduce classical graph theory based protein-protein interaction networks. We also describe the commonly used experimental methods to construct these networks, and the insights that can be gained from these networks. We then discuss the recent transition from graph theory based networks to structure based protein-protein interaction networks and the advantages of the latter over the former, using two networks as examples. We further discuss the usefulness of structure based protein-protein interaction networks for drug discovery, with a special emphasis on drug repositioning.

关键词： protein-protein interaction network structure-based drug design drug reposition

Pharmacophore-Based drug design and Biological Evaluation of Novel ABCB1 Inhibitors

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Pharmacophore-Based Drug Design and Biological Evaluation of...

Target identification and drug design for nuclear receptors and its regulators

2012长三角药物化学研讨会

作者： Sheng-lie Zhang Yin-xiang Wei Qian Li Hao-peng Sun Hui Peng Qi-dong You

Overexpression of ABCB1 is one of major barriers for multidrug resistance in chemotherapy and limits drug oral *** of ABCBl would sensitize MDR in clinical cancer *** this aim,a 3D pharmacophore model was created based on known ABCB1 inhibitors with correlation coefficient of 0.94,comprising three hydrophobic features and one hydrogen bond *** was further validated and used to search our in-house 3D database for

关键词： ABCB1 inhibitor drug design multidrug resistance pharmacophore virtual screening

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Target identification and drug design for nuclear receptors ...

Biosupramolecular Action-based Antimicrobial drug design and Supramolecular Behavior Evaluation

2019中国化学会第十五届全国计算（机）化学学术会议

作者：许永中科院广州生物医药与健康研究院

Nuclear receptors（NRs）, a family of 48 transcriptional factors, have been studied intensively for their roles in cancer development and progression. Nuclear receptors are important drug target family. In this family, androgen receptor（AR） is the major driver for progression to prostate cancer（PCa）. Androgen-deprivation therapy（ADT） represents the gold standard treatment for PCa. However, the disease often progresses to castration-resistant prostate cancer（CRPC） and eventually develops resistance to second line drugs such as abiraterone and enzalutamide. Consequently, alternative strategies to elimination of AR signaling are needed for the treatment of CRPC. The roles of other nuclear receptors and it co-regulators were under investigation. Here, we will present the identification and validation of new therapeutic targets for CRPC. By combining computational biology, computer-aided drug design with medicinal chemistry and structural biology, some nuclear receptors and its co-regulator proteins were identified as targets for CRPC. As case studies, development of RORγ and co-regulator inhibitors in prostate cancer will be presented and may lead to the development of novel preventions and therapeutics for prostate cancer and others.

关键词： Target identification and validation Nuclear receptor Co-regulator drug design

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Biosupramolecular Action-based Antimicrobial Drug Design and...

阅读材料——drug design(药物设计)

全国第十八届大环化学暨第十届超分子化学学术讨论会

作者：周成合 Institute of Bioorganic ＆ Medicinal Chemistry Key Laboratory of Applied Chemistry of Chongqing MunicipalitySchool of Chemistry and Chemical Engineering Southwest University

＜正＞Biosupramolecular Action-based drug design is an increasing hot *** the basis of drug-biomacromolecule interactions,a series of novel azole antimicrobial agents including quinolone,berberine,naphthalimide and sulfanilamide ones were designed and *** evaluation,supramolecular interaction with bacterial DNA and supramolecular transportation by human serum albumin（HSA）were investigated.

关键词： Supramolecular Action drug design Azole DNA HSA

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中国药学杂志 1981年第6期 58-62页

作者：张紫洞第二军医大学药学系

[译文]关于药物设计这个题目的书,确实已经写了很多册,可是理想的药物仍有待于合成。甚至堪称理想药物的阿司匹林也不能为一些个别患者所耐受,而且对使用着抗凝药物的人也是禁忌的,当然,对溃疡患者更是如此。尽管我们所拥有的有效药物... 详细信息

[译文]关于药物设计这个题目的书,确实已经写了很多册,可是理想的药物仍有待于合成。甚至堪称理想药物的阿司匹林也不能为一些个别患者所耐受,而且对使用着抗凝药物的人也是禁忌的,当然,对溃疡患者更是如此。尽管我们所拥有的有效药物种类不断增长,质

关键词：复合句语法状语句子文法动词修饰语 drug design 从句分句磺胺磺胺类药谓语动词主语词汇译文药物设计

design,synthesis,and biological evaluation of benzo[4,5]thieno[2,3-d]pyrimidine derivatives as novel HIV-1 NNRTIs

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Chinese Chemical Letters 2024年第6期35卷 344-348页

作者： Bairu Meng Zongji Zhuo Han Yu Sining Tao Zixuan Chen Erik De Clercq Christophe Pannecouque Dongwei Kang Peng Zhan Xinyong Liu Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJi’nan 250012China Laboratory of Virology and Chemotherapy Rega Institute for Medical ResearchK.U.LeuvenLeuven B-3000Belgium China-Belgium Collaborative Research Center for Innovative Antiviral drugs of Shandong Province Ji’nan 250012China

Inspired by our previous studies to discover novel human immunodeficiency virus-1(HIV-1)nonnucleoside reverse transcriptase inhibitors(NNRTIs)by targeting the tolerant region II of the NNRTIs binding pocket(NNIBP),a series of novel benzo[4,5]thieno[2,3-d]pyrimidine derivatives were designed through structure-based drug design as novel potent HIV-1 *** results showed that compound16b was the most active inhibitor,exhibiting 50% effective concentration(EC50)values from 0.021μmol/L to 0.298μmol/L against wild-type(WT)and a panel of NNRTIs-resistant HIV-1 ***,16b was demonstrated with a significantly low 50% cytotoxicity concentration(CC_(50))value(>200μmol/L)and high selectivity index(SI)*** addition,16b yielded moderate reverse transcriptase(RT)enzyme inhibition with a 50% inhibition concentration(IC_(50))value of 0.183μmol/L,which demonstrated that it acted as HIV-1 *** binding mode of 16b with RT was also illustrated via molecular ***,this work provided a novel lead compound for developing potent HIV-1 NNRTIs.

关键词： HIV-1 NNRTIs DAPYs Tolerant regionⅡ drug design