解剖学和形态学
麻醉学
听力与言语-语言病理学
行为科学
心脏和心血管系统
细胞和组织工程学
临床神经病学
危重症监护医学
牙科,口腔外科和医学
皮肤病学
急诊医学
内分泌学和新陈代谢
肠胃学和肝脏学
老人病学和老年医学
卫生保健科学和服务
血液学
免疫学
传染病
综合和补充性医学
医学伦理学
医学信息学
医学实验室技术
医学,全科和内科
医学,法律
医学,研究和试验
神经系统科学
护理
营养学和饮食学
产科医学和妇科医学
肿瘤学
眼科学
整形外科学
耳鼻喉科学
病理学
儿科学
周围血管疾病
药理学和药剂学
生理学
基本医疗保健
精神病学
公共、环境和职业卫生
放射学,核医学和医学成像
康复学
生殖生物学
呼吸系统
风湿病学
运动科学
外科学
毒理学
热带医学
泌尿学和肾脏学
病毒学
老年医学
健康政策和服务
心理学,临床
abstract::π-π interactions are common and important noncovalent interactions that contribute to biochemical molecular interactions, but the tools for the convenient 3D visualization of π-π interactions are lacking. We have developed an open-source and easy-to-use tool for the automated identification and display of π-π stacking...
journal_title:Chemical biology & drug design
pub_type: 信件
doi:10.1111/cbdd.13340
更新日期:2018-10-01 00:00:00
abstract::Endpoint methods using continuum-solvent models are widely used to estimate protein-ligand affinity. A recently developed method, MM/3D-RISM, estimates the solvation energy using statistical mechanics by 3D-RISM. This method is theoretically expected to accurately describe solvation effects and to also be less depende...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13347
更新日期:2018-10-01 00:00:00
abstract::Chemotherapy is currently the only effective approach to treat all forms of leishmaniasis. However, its effectiveness is severely limited due to high toxicity, long treatment length, drug resistance, or inadequate mode of administration. As a consequence, there is a need to identify new molecular scaffolds and targets...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13326
更新日期:2018-09-01 00:00:00
abstract::α-Glucosidase is known to catalyze the digestion of carbohydrates and release free glucose into the digestive tract. Protein tyrosine phosphatase 1B (PTP1B) is engaged in the dephosphorylation of the insulin receptor and regulation of insulin sensitivity. Therefore, dual antagonists by targeting both α-glucosidase and...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13331
更新日期:2018-09-01 00:00:00
abstract::A series of new pyrimidine-pyrazole hybrid molecules were designed as inhibitors of cyclin-dependent kinase 2. Designed compounds were docked using Glide and the compounds showing good score values and encouraging interactions with the residues were selected for synthesis. They were then evaluated using CDK2-CyclinA2 ...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13334
更新日期:2018-09-01 00:00:00
abstract::Biofilm formation is one of the many mechanisms bacteria utilize to survive antibiotic treatment. It has been demonstrated that when Mycobacterium tuberculosis exists in a biofilm in vitro, it expresses phenotypic resistance to antimicrobial drugs. As the in vivo survival of M. tuberculosis following drug treatment is...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13208
更新日期:2018-08-01 00:00:00
abstract::Irritable bowel syndrome (IBS) is a chronic disease characterized by abdominal pain and changes in bowel habits. Patients with IBS comprise a significant portion of attendants at the outpatient clinics. Targeting intestinal opioid receptors was found successful in alleviating pain and diarrhea-two major symptoms of IB...
journal_title:Chemical biology & drug design
pub_type: 信件
doi:10.1111/cbdd.13186
更新日期:2018-07-01 00:00:00
abstract::A novel series of thiophene-containing biaryl amide glucagon receptor (GCGR) antagonists were designed and synthesized. Two compounds of this series, 14f and 14h, exhibited good GCGR binding (IC50 = 6.1 and 4.4 μm, respectively) and cAMP functional activities (IC50 = 4.4 and 14.4 μm, respectively). The possible bind...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13184
更新日期:2018-07-01 00:00:00
abstract::Malaria, mainly caused by Plasmodium falciparum and Plasmodium vivax, has been a growing cause of morbidity and mortality. P. falciparum is more lethal than is P. vivax, but there is a vital need for effective drugs against both species. Geranylgeranyl diphosphate synthase (GGPPS) is an enzyme involved in the biosynth...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13170
更新日期:2018-06-01 00:00:00
abstract::Ginsenoside compound K (M1) is the active form of major ginsenosides deglycosylated by intestinal bacteria after oral administration. However, M1 was reported to selectively accumulate in liver and transform to fatty acid esters. Ester of M1 was not excreted by bile as M1 was, which means it was accumulated in the liv...
journal_title:Chemical biology & drug design
pub_type: 信件
doi:10.1111/cbdd.13153
更新日期:2018-04-01 00:00:00
abstract::Bacterial resistance to most of the available antibiotics has stimulated the discovery of novel efficacious antibacterial agents. Bedaquiline is first of its type that has been specifically introduced for the management of MDR-TB in combination with other drugs. In this study, a series of isoniazid/ethambutol/pyrazina...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13142
更新日期:2018-03-01 00:00:00
abstract::The human immunodeficiency virus (HIV) is a retrovirus which infects T lymphocyte of human body and causes immunodeficiency. Reverse transcriptase inhibitors (RTIs) can inhibit some functions of RT, preventing virus synthesis (double-stranded DNA), so that HIV virus replication can be reduced. Experimental results ind...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13146
更新日期:2018-03-01 00:00:00
abstract::Transient receptor potential melastatin-2 (TRPM2) channel critical for monitoring internal body temperature is implicated in the pathological processes such as neurodegeneration. However, lacking selective and potent TRPM2 inhibitors impedes investigation and validation of the channel as a drug target. To discover nov...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13119
更新日期:2018-02-01 00:00:00
abstract::The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazen...
journal_title:Chemical biology & drug design
pub_type: 信件
doi:10.1111/cbdd.13087
更新日期:2018-02-01 00:00:00
abstract::Currently, a popular strategy for designing novel radioprobes as bone-imaging agents is based on the concept of bifunctional radiopharmaceuticals. Considering the dithiocarbamate ligand can act as a suitable bifunctional linking agent to attach technetium-99m (99m Tc) to corresponding target molecules, in this study, ...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13117
更新日期:2018-02-01 00:00:00
abstract::The ability of Archaea to adapt their membrane lipid compositions to extreme environments has brought in archaeosomes into consideration for the development of drug delivery systems overcoming the physical, biological blockades that the body exhibits against drug therapies. In this study, we prepared unilamellar archa...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13066
更新日期:2018-01-01 00:00:00
abstract::A new series of 3-benzoylamino-5-(1H-imidazol-4-yl)methylaminobenzo[b]furans were synthesized and screened as antitumor agents. As a general trend, tested compounds showed concentration-dependent antiproliferative activity against HeLa and MCF-7 cancer cell lines, exhibiting GI50 values in the low micromolar range. In...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.13052
更新日期:2018-01-01 00:00:00
abstract::Micro-organism resistance is an important challenge in modern medicine due to the global uncontrolled use of antibiotics. Natural and synthetic antimicrobial peptides (AMPs) symbolize a new family of antibiotics, which have stimulated research and clinical interest as new therapeutic options for infections. They repre...
journal_title:Chemical biology & drug design
pub_type: 杂志文章,评审
doi:10.1111/cbdd.13031
更新日期:2017-12-01 00:00:00
abstract::Artemisinin is a naturally occurring antimalarial agent which has shown potent anticancer activity. In this work, new artemisinin derivatives with the piperazine group were synthesized. The cytotoxic activities of derivatives 5a-5d were evaluated by MTT assay against ten cell lines. The results showed that 5a-5d were ...
journal_title:Chemical biology & drug design
pub_type: 信件
doi:10.1111/cbdd.13016
更新日期:2017-11-01 00:00:00
abstract::A new series of indole appended dihydronaphthalenone hybrid analogs (5a-t) have been synthesized through the Lewis acid catalyzed Michael addition of indoles to the arylidene/hetero arylidene ketones. All the synthesized derivatives are well characterized through the 1 H-NMR, 13 C-NMR, HRMS spectroscopic techniques, c...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12990
更新日期:2017-11-01 00:00:00
abstract::We have synthesized six new congeners of acetamidobenzoxazolone for Translocator Protein [18 kDa, TSPO] imaging. The best in vitro binding affinity (10.8 ± 1.2 nm) for TSPO was found for N-methyl-2-(5-(naphthalen-1-yl)-2-oxobenzo[d]oxazol-3(2H)-yl)-N-phenylacetamide, (NBMP). NBMP was synthesised by Suzuki coupling rea...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12971
更新日期:2017-10-01 00:00:00
abstract::Chronic myeloid leukemia (CML) is a clonal myeloproliferative disorder of the hematopoietic stem cells, characterized at the molecular level by the bcr/abl gene rearrangement. Even though targeting the fusion gene product Bcr-Abl protein is a successful strategy, development of drug resistance and that of drug intoler...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12983
更新日期:2017-10-01 00:00:00
abstract::In this study, we searched for potential DNA GyrB inhibitors using pharmacophore-based virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 DNA GyrB inhibitors was collected from the literature and a well-validated pharmacophore model was generate...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12949
更新日期:2017-08-01 00:00:00
abstract::A cinnamamide scaffold has been successfully incorporated in several compounds possessing desirable pharmacological activities in central and peripheral nervous system such as anticonvulsant, antidepressant, neuroprotective, analgesic, anti-inflammatory, muscle relaxant, and sedative/hypnotic properties. R,S-(2E)-1-(3...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12943
更新日期:2017-08-01 00:00:00
abstract::GSK3β kinase is a noteworthy target for discovery of the drugs that will be used to treat several diseases. In the effort to identify a new inhibitor lead compound, we utilized thermodynamic integration (TI)-molecular dynamics (MD) simulation and kinase assay to investigate the bindings between GSK3β kinase and five c...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12946
更新日期:2017-08-01 00:00:00
abstract::A series of new 1-phenylsulphonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed, synthesized and evaluated as potential inhibitors of tubulin polymerization and anthropic cancer cell lines. Among them, compound 33 displayed the most potent tubulin polymerization inhibitory activity in vitro (IC50 = 1...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12932
更新日期:2017-07-01 00:00:00
abstract::Quinacrine-the drug based on 9-aminoacridine-failed in clinical trials for prion diseases, whereas it was active in in vitro studies. We hypothesize that aromatic nucleophilic substitution at C9 could be contributing factor responsible for this failure because of the transfer of acridine moiety from quinacrine to abun...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12918
更新日期:2017-06-01 00:00:00
abstract::Voltage-gated sodium channel NaV 1.7 serves as an attractive target for chronic pain treatment. Several venom peptides were found to selectively inhibit NaV 1.7 but with intrinsic problems. Among them, Ssm6a, a recently discovered centipede venom peptide, shows the greatest selectivity against NaV 1.7, but dissociates...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12915
更新日期:2017-06-01 00:00:00
abstract::Finding pharmaceutically relevant target conformations from an arbitrary set of protein conformations remains a challenge in structure-based virtual screening (SBVS). The growth in the number of available conformations, either experimentally determined or computationally derived, obscures the situation further. While ...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12900
更新日期:2017-05-01 00:00:00
abstract::Photodynamic therapy (PDT) uses non-toxic dyes called photosensitizers (PS) and harmless visible light that combine to form highly toxic reactive oxygen species that kill cells. Originally, a cancer therapy, PDT, now includes applications for infections. The most widely studied PS are tetrapyrrole macrocycles includin...
journal_title:Chemical biology & drug design
pub_type: 杂志文章,评审
doi:10.1111/cbdd.12792
更新日期:2017-02-01 00:00:00
abstract::Viral infections constantly jeopardize the global public health due to lack of effective antiviral therapeutics. Therefore, there is an imperative need to speed up the drug discovery process to identify novel and efficient drug candidates. In this study, we have developed quantitative structure-activity relationship (...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12834
更新日期:2017-01-01 00:00:00
abstract::New series of chrysin derivatives (4a-4t) were designed and synthesized by introducing different substituted piperazines at C-7 position. Their inhibitory effects on FabH were evaluated using two Gram-negative bacterial strains, Escherichia coli and Pseudomonas aeruginosa, and two Gram-positive bacterial strains, Baci...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12839
更新日期:2017-01-01 00:00:00
abstract::We applied a novel molecular descriptor, three-dimensional biologically relevant spectrum (BRS-3D), in subtype selectivity prediction of dopamine receptor (DR) ligands. BRS-3D is a shape similarity profile calculated by superimposing the objective compounds against 300 template ligands from sc-PDB. First, we construct...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12815
更新日期:2016-12-01 00:00:00
abstract::The Met-enkephalin, Tyr-Gly-Gly-Phe-Met, was synthesized by the solution-phase synthesis (SPS) methodology employing -OBzl group as carboxyls' protection, while the t-Boc groups were employed for the N-terminal α-amines' protection for the majority of the amino acids of the pentapeptide sequence. The l-methionine (l-M...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12821
更新日期:2016-12-01 00:00:00
abstract::Experimental evidence suggests that hERG and hEAG potassium channels may serve as important cancer therapy targets because either of the channel blockade or inactivation by different methods leads to inhibition of cancer cells growth and proliferation. However, there is no known hEAG specific blocker, and hERG blockad...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12797
更新日期:2016-11-01 00:00:00
abstract::Three novel series of 2,5-disubstituted indole derivatives were synthesized and evaluated in vitro for their antiproliferative activity against human cancer cells and HIV-1 inhibition activity used as a readout of cellular activity. Most compounds were found to have potent anticancer activity. In particular, 2c and 3b...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12808
更新日期:2016-11-01 00:00:00
abstract::According to fused two bioactive moieties together by bonds covalently and available as a new single hybrid entity known as pharmacophore hybridization, a total of 10 targeted uridine-oleanolic acid hybrids were synthesized. Most of these hybrids showed excellent proliferation inhibition against tested Hep-G2, A549, B...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12758
更新日期:2016-09-01 00:00:00
abstract::In this self-docking study, we address the so-called scoring problem. The 'scoring problem' is the inability to unambiguously identify biologically the most relevant pose, when the docking score is the main selection criterion. We use the Molecular Mechanics/Generalized Born Surface Area and ChemPLP scoring functions ...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12763
更新日期:2016-09-01 00:00:00
abstract::Homocamptothecin is emerging as an important topoisomerase I inhibitor originating in natural product camptothecin. We report the modifications and SAR of homocamptothecin on position C10 to develop potent topoisomerase I inhibitors for anticancer drug discovery. Based on click chemistry, twenty-one 1,2,3-triazole-sub...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12767
更新日期:2016-09-01 00:00:00
abstract::The cationic glycolipid IAXO-102, a potent TLR4 antagonist targeting both MD-2 and CD14 co-receptors, has been used as scaffold to design new potential TLR4 modulators and fluorescent labels for the TLR4 receptor complex (membrane TLR4.MD-2 dimer and CD14). The primary amino group of IAXO-102, not involved in direct i...
journal_title:Chemical biology & drug design
pub_type: 杂志文章
doi:10.1111/cbdd.12749
更新日期:2016-08-01 00:00:00