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:BACKGROUND:Trypanosoma brucei (T. brucei) is the cause of the deadly human African trypanosomiasis (HAT) with a case fatality ratio of 10%. OBJECTIVE:Targeting the essential Trypanosomal glucose metabolism pathway through the inhibition of phosphoglycerate kinase (PGK) and glyceraldehyde-3-phosphate dehydrogenase (GAP...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200722140704
更新日期:2020-07-22 00:00:00
abstract:AIM:The aim of the study was to find out the role of auranofin as a promising broad spectrum antibacterial agent. METHODS:In-vitro assays (Percentage growth retardation, Bacterial growth kinetics, Biofilm formation assay) and In-silico study (Molegro virtual docker (MVD) version 6.0 and Molecular operating environment...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1386207323666200717155640
更新日期:2020-07-17 00:00:00
abstract:AIM AND OBJECTIVE:Isoflavone phytoestrogens, which commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play a more important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This researc...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200712140245
更新日期:2020-07-12 00:00:00
abstract:INTRODUCTION:Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time exp...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200625142447
更新日期:2020-06-25 00:00:00
abstract:BACKGROUND:Euterpe oleracea Martius, popularly known as açaí, is a fruit rich in α-tocopherols, fibers, lipids, mineral ions and polyphenols. It is believed that the high content of polyphenols, specially flavonoids, provides several health-promoting effects to the açaí fruit, including anti-inflammatory, immunomodulat...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200619122803
更新日期:2020-06-19 00:00:00
abstract::Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme....
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200527133126
更新日期:2020-05-27 00:00:00
abstract:BACKGROUND:The Non-Small Cell Lung Cancer (NSCLC) alone is responsible for the sovereignty of demises worldwide related to the other cancers.ROS1 is a receptor tyrosine kinase (RTK), eminently recognized as the stereotyped oncogenic driver. These RTKs trigger an array of physiological regulations via cellular signal tr...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200504105249
更新日期:2020-05-03 00:00:00
abstract:AIM:To generate and validate predictive models for blood brain permeation (BBB) of CNS molecules using QSPR approach. BACKGROUND:Prediction of molecules crossing BBB remain a challenge in drug delivery. Predictive models are designed for evaluation of set of preclinical drugs which may serve as alternatives for determ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200131114018
更新日期:2020-01-30 00:00:00
abstract:BACKGROUND:Chemotherapy and radiotherapy have negative effects on normal tissues and they are very expensive and lengthy treatments. These disadvantages have recently attracted researchers to the new methods that specifically affect cancerous tissues and have lower damage to normal tissues. One of these methods is the ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666181012151242
更新日期:2020-01-01 00:00:00
abstract:BACKGROUND:Virtual screening of candidate drug molecules using machine learning techniques plays a key role in pharmaceutical industry to design and discovery of new drugs. Computational classification methods can determine drug types according to the disease groups and distinguish approved drugs from withdrawn ones. ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666190716143601
更新日期:2020-01-01 00:00:00
abstract:BACKGROUND:Identification and development of new drug candidates to be used singly or in combination therapy is critical in anticancer research. In recent years, accumulating evidence encouraged us to investigate the anti-proliferative effects of a small and emerging phytochemical Wedelolactone (WDL) in estrogen-depend...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666191015113134
更新日期:2020-01-01 00:00:00
abstract:BACKGROUND:Human African trypanosomiasis is a fatal disease prevalent in approximately 36 sub-Saharan countries. Emerging reports of drug resistance in Trypanosoma brucei are a serious cause of concern as only limited drugs are available for the treatment of the disease. Pteridine reductase is an enzyme of Trypanosoma ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666190827163327
更新日期:2020-01-01 00:00:00
abstract:INTRODUCTION:Lung carcinoma is the most commonly cancer causing deaths throughout the world that mainly occurs due to smoking. Small cell lung cancer and Non-small cell lung cancer (NSCLC) are the two different types of Lung cancer. For the detection and classification of lung cancer, there are different techniques in ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666200102122021
更新日期:2020-01-01 00:00:00
abstract:BACKGROUND:Development of resistance by the malaria parasite Plasmodium falciparum has created challenges in the eradication of this deadly infectious disease. Hence newer strategies are adopted to combat this disease and simultaneously new lead/hit identification is going on worldwide to develop new chemotherapeutic a...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409916666191226103000
更新日期:2019-12-25 00:00:00
abstract:BACKGROUND:Mixed ligand-metal complexes are efficient chelating agents because of flexible donor ability. Mixed ligand complexes containing hetero atoms sulphur, nitrogen and oxygen have been probed for their biological significance. OBJECTIVE:Nine mixed ligand-metal complexes of 2-(butan-2-ylidene) hydrazinecarbothio...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666190926122103
更新日期:2019-09-26 00:00:00
abstract:BACKGROUND:Thiadiazole not only acts as "hydrogen binding domain" and "two-electron donor system" but also as constrained pharmacophore. METHODS:The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1, 2,5-thiadiazol-3-yl) oxy) propyl) amino)- 2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology in...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666190206142756
更新日期:2019-01-01 00:00:00
abstract:INTRODUCTION:Machine Learning is a useful tool for the prediction of cell-penetration compounds as drug candidates. MATERIALS AND METHODS:In this study, we developed a novel method for predicting Cell-Penetrating Peptides (CPPs) membrane penetrating capability. For this, we used orthogonal encoding to encode amino aci...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666180925100355
更新日期:2019-01-01 00:00:00
abstract:INTRODUCTION:Acetyl-CoA Carboxylases (ACC) have been an important target for the therapy of metabolic syndrome, such as obesity, hepatic steatosis, insulin resistance, dyslipidemia, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), type 2 diabetes (T2DM), and some other diseases. METHODS...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666181109110030
更新日期:2019-01-01 00:00:00
abstract:BACKGROUND:Inhibition of penicillin binding protein 2A (PBP2A) represents a sound drug design strategy in combatting Methicillin resistant Staphylococcus aureus (MRSA). Considering the urgent need for effective antimicrobials in combatting MRSA infections, we have developed a statistically robust ensemble of molecular ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666180516114314
更新日期:2018-01-01 00:00:00
abstract:BACKGROUND:Gefitinib (lressa) is the most prescribed drug, highly effective to treat nonsmall cell lung cancer; primarily it was considered that targeted therapy is a kinase inhibitor. The nonsmall cell lung cancer is caused by mutation in the Epithelial Growth Factor Receptor (EGFR) gene. Iressa works by blocking the ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666180228111433
更新日期:2018-01-01 00:00:00
abstract:INTRODUCTION:Morbidity and mortality due to tuberculosis are rising steadily. Despite having efficient drugs and treatment protocols, microbial drug resistance often leads to treatment failure. Efforts to bring novel drugs to combat this menace are hampered by several issues including problems in gaining industry suppo...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666180423093049
更新日期:2018-01-01 00:00:00
abstract:BACKGROUND:Secreted Frizzled-Related Protein 4 (SFRP4) is a glycoprotein that acts as a competitor of both canonical and non-canonical Wnt pathways. SFRP4 is mostly expressed in ovary and plays a significant role as a target molecule to cure ovarian carcinoma. OBJECTIVE:Multiple chemical agonists are being used to cur...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409914666180112100122
更新日期:2018-01-01 00:00:00
abstract:BACKGROUND:Unconventional Knoevenagel-type indoles have been the topic of interest of many synthetic chemists because of its promising efficacy in different diseases including cancer. OBJECTIVE:To explore the structural requirements of Knoevenagel-type cytotoxic indoles for higher efficacy. METHODS:Multi-QSAR modelin...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409913666170309150014
更新日期:2017-11-10 00:00:00
abstract:BACKGROUND:The accuracy of molecular conformation for Quantitative Structure Activity Relationship (QSAR) studies is an important criteria, and the most favourable bioactive conformer selection is a tough task. Correct ligand alignment as input for 3D-QSAR is an important step that is prone to human biases. Multiple-di...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409913666170119115841
更新日期:2017-01-01 00:00:00
abstract:BACKGROUND:Kinase domain of VEGFR-2 displays conformational flexibility which leads to existence of two kinds of inhibitors viz. type I and type II inhibitors. They exhibit different binding modes and this necessitates the development of separate pharmacophore models for them. METHODS:The virtual screening study for d...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1386207319666161214112536
更新日期:2017-01-01 00:00:00
abstract:BACKGROUND:Quantitative structure-activity relationship (QSAR) models could provide both statistical significance and useful chemical insights for drug design. The QSAR method has found applications for predicting diverse properties of organic compounds, including antiviral activities, toxicities and biological activit...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409913666170303113812
更新日期:2017-01-01 00:00:00
abstract:BACKGROUND:The prevalence of multi-drug resistance S. aureus is one of the most challenging tasks for the treatment of nosocomial infections. Proteins and enzymes of peptidoglycan biosynthesis pathway are one among the well-studied targets, but many of the enzymes are unexplored as targets. MurE is one such enzyme feat...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409912666161010142943
更新日期:2017-01-01 00:00:00
abstract:BACKGROUND:Quantitative structure-activity relationship (QSAR) models can be used as a predictive tool for virtual screening of chemical libraries to identify novel drug candidates. The aims of this paper were to report the results of a study performed for descriptor selection, QSAR model development, and virtual scree...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409912666160414104902
更新日期:2016-01-01 00:00:00
abstract:BACKGROUND:Various applications of nanosubstances in industrial and consumer goods sectors are growing rapidly because of their useful chemical and physical properties. OBJECTIVES:Assessment of hazard posed by exposure to nanosubstances is essential for the protection of human and ecological health. METHODS:We analyz...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409912666160824145722
更新日期:2016-01-01 00:00:00
abstract::The paper is an attempt for QSAR modeling based on topological, electrostatic, quantum chemical, constitutional, geometrical and physicochemical indices computed from the structures of 59 set of synthesized chalcone derivatives tested for the cell cycle inhibition of mitotic G2/M phase using multiple linear regression...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666150702101559
更新日期:2015-01-01 00:00:00
abstract::Induction of apoptosis by the activation of caspase 3 makes it a promising target for designing anticancer drugs hence an investigation for the essential structural features mandatory for caspase 3 activation has been carried out using a dataset comprising of caspase 3 activator candidate drug Azixa in phase II clinic...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666150701103342
更新日期:2015-01-01 00:00:00
abstract::The design of inhibitors specific for one relevant carbonic anhydrase isozyme is the major challenge in the new therapeutic agents development. Comparative computational chemical structure and biological activity relationship studies on a series of carbonic anhydrase II inhibitors, benzenesulfonamide derivatives, bear...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666150916092624
更新日期:2015-01-01 00:00:00
abstract::Hepatocellular Carcinoma is the most common primary malignant tumor of the liver. Development of multidrug resistance is the main obstacle to the success of anticancer drugs. In this study, designing and docking study of thiosemicarbazide hybrids with amino acids or peptides against hepatocellular carcinoma was perfor...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666151103114300
更新日期:2015-01-01 00:00:00
abstract::Diabetes accounts for high mortality rate worldwide affecting million of lives annually. Global prevalence of diabetes and its rising frequency makes it a key area of research in drug discovery programs. The research article describes the development of quantitative structure activity relationship model against PPARγ,...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666150610093611
更新日期:2015-01-01 00:00:00
abstract::A 3D-QSAR selectivity analysis of 53 adamantyl heteroaryl urea derivatives active against M. tuberculosis is reported. These analogs inhibit Mycobacterial Membrane Protein Large 3 (MmpL3), a proposed transporter for cell wall mycolic acids. However, these analogs also exhibit affinity towards human soluble epoxide hyd...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409911666150803154114
更新日期:2015-01-01 00:00:00
abstract::Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes ...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/157340991102150904101740
更新日期:2015-01-01 00:00:00
abstract::For three random splits, one-variable models of oximes reactivation of sarin inhibited acetylcholinesterase (logarithm of the AChE reactivation percentage by oximes with concentration of 0.001 M) have been calculated with CORAL software. The total number of considered oximes was 42. Simplified molecular input line ent...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:
更新日期:2014-11-26 00:00:00
abstract::Acquired immunodeficiency syndrome (AIDS) is one of the most devastating diseases of current century which is caused by the human immunodeficiency virus (HIV). Although great efforts have been done to fight the virus, the need of new therapeutics candidates of any kind still remains. This process needs huge time and e...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/157340991004150518150646
更新日期:2014-01-01 00:00:00
abstract::The present work employs 152 benzene-carboxylic acid' esters having computed the toxicity within the range [2.251, 10.222] for fathead minnow fish (Pimephales promelas). Calibration set includes many pairs having very similar chemical structure, size, shape and hydrophilicity, but very different value of ECOSAR toxici...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409910666140410094056
更新日期:2014-01-01 00:00:00
abstract::The most common mechanism of the so-called multidrug resistance (MDR), is mainly associated with an over expression of P-glycoprotein (Pgp). It is an ATP-dependent transport protein that limits the intracellular accumulation of a variety of structurally unrelated compounds within various organs and normal tissues such...
journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/157340991003150302231140
更新日期:2014-01-01 00:00:00