Customizing G Protein-coupled receptor models for structure-based virtual screening.

Abstract:

:This review will focus on the construction, refinement, and validation of G Protein-coupled receptor models for the purpose of structure-based virtual screening. Practical tips and tricks derived from concrete modeling and virtual screening exercises to overcome the problems and pitfalls associated with the different steps of the receptor modeling workflow will be presented. These examples will not only include rhodopsin-like (class A), but also secretine-like (class B), and glutamate-like (class C) receptors. In addition, the review will present a careful comparative analysis of current crystal structures and their implication on homology modeling. The following themes will be discussed: i) the use of experimental anchors in guiding the modeling procedure; ii) amino acid sequence alignments; iii) ligand binding mode accommodation and binding cavity expansion; iv) proline-induced kinks in transmembrane helices; v) binding mode prediction and virtual screening by receptor-ligand interaction fingerprint scoring; vi) extracellular loop modeling; vii) virtual filtering schemes. Finally, an overview of several successful structure-based screening shows that receptor models, despite structural inaccuracies, can be efficiently used to find novel ligands.

journal_name

Curr Pharm Des

authors

de Graaf C,Rognan D

doi

10.2174/138161209789824786

subject

Has Abstract

pub_date

2009-01-01 00:00:00

pages

4026-48

issue

35

eissn

1381-6128

issn

1873-4286

journal_volume

15

pub_type

杂志文章,评审
  • Structural basis and therapeutic implication of the interaction of CCN proteins with glycoconjugates.

    abstract::The CCN family of growth factors is composed of six structurally related proteins including the cysteine-rich 61 (Cyr61), connective tissue growth factor (CTGF), nephroblastoma overexpressed (NOV), Wnt-1 induced secreted protein-1 (WISP-1), WISP-2 and WISP-3. Each family member consists of four conserved cysteine rich...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612043382567

    authors: Desnoyers L

    更新日期:2004-01-01 00:00:00

  • Novel Topical Nanocarriers for Treatment of Psoriasis: An Overview.

    abstract:BACKGROUND:Psoriasis is an autoimmune disease of the skin with lapsing episodes of hyperkeratosis, irritation and inflammation. Numerous methodologies and utilization of different antipsoriatic drugs with various activity methods and routes of administration have been investigated to treat this terrifying sickness. In ...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612824666181102151507

    authors: Dadwal A,Mishra N,Narang RK

    更新日期:2018-01-01 00:00:00

  • Proteomic-based analysis for identification of proteins involved in 5-fluorouracil resistance in hepatocellular carcinoma.

    abstract:BACKGROUND:Hepatocellular carcinoma (HCC) has high mortality partly due to acquiring drug resistance during chemotherapy treatment. Therefore, it is necessary to explore the underlying mechanism of drug resistance. METHODS:We used 2-DE and MALDI-TOF-MS analysis to explore the possible molecular insight into 5-FU resis...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章

    doi:10.2174/138161282001140113125143

    authors: Tan Y,Qin S,Hou X,Qian X,Xia J,Li Y,Wang R,Chen C,Yang Q,Miele L,Wu Q,Wang Z

    更新日期:2014-01-01 00:00:00

  • DSPE-PEG: a distinctive component in drug delivery system.

    abstract::1, 2-Distearoyl-sn-glycero-3-phosphoethanolamine-Poly(ethylene glycol) (DSPE- PEG) is a widely used phospholipids-polymer conjugate in drug delivery applications. It is a biocompatible, biodegradable and amphiphilic material which can also be functionalized with various biomolecules for specific functions. With the em...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612821666150115144003

    authors: Che J,Okeke CI,Hu ZB,Xu J

    更新日期:2015-01-01 00:00:00

  • Molecular recognition explored by a statistical-mechanics theory of liquids.

    abstract::"Molecular recognition" is one of the most important molecular processes for living systems in order to maintain their life, since most of the biological functions are initiated with the process. Understanding of the process is also important for designing a new drug. Firstly, it is important to find a target of a dru...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161211796355100

    authors: Phongphanphanee S,Yoshida N,Hirata F

    更新日期:2011-01-01 00:00:00

  • TNF(alpha) modulation of visceral and spinal sensory processing.

    abstract::The cytokine tumor necrosis factor(alpha) (TNF(alpha)) is associated with a constellation of physiological and behavioral characteristics that follow in response to infection such as fever, fatigue, listlessness, loss of appetite, malaise, and tactile hypersensitivity. These responses are examples of central nervous s...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612053507828

    authors: Hermann GE,Holmes GM,Rogers RC

    更新日期:2005-01-01 00:00:00

  • Phytoestrogen genistein and its pharmacological interactions with synthetic endocrine-active compounds.

    abstract::Phytoestrogens are plant-derived compounds with estrogen-like activities. Certain foods such as soy-derived products are known to have high levels of phytoestrogens, and about 25% of commercial infant formulas used in the United States are soy-based. One of the most important phytoestrogens is the isoflavone genistein...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612043383683

    authors: You L

    更新日期:2004-01-01 00:00:00

  • Receptor binding ligands to image infection.

    abstract::The current gold standard for imaging infection is radiolabeled white blood cells. For reasons of safety, simplicity and cost, it would be desirable to have a receptor-specific ligand that could be used for imaging infection and that would allow a differential diagnosis between sterile and septic inflammatory processe...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161208786549416

    authors: Chianelli M,Boerman OC,Malviya G,Galli F,Oyen WJ,Signore A

    更新日期:2008-01-01 00:00:00

  • Synergistic antiproliferative and antiangiogenic effects of EGFR and mTOR inhibitors.

    abstract::Single-agent therapy with molecularly targeted agents has shown limited success in tumor growth control, mainly because escape or resistance mechanisms are activated once a signalling molecule is inhibited. Rational combinations of target-specific agents could counteract this response providing a useful strategy in ca...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:

    authors: Porcelli L,Quatrale AE,Mantuano P,Silvestris N,Rolland JF,Biancolillo L,Paradiso A,Azzariti A

    更新日期:2013-01-01 00:00:00

  • Systematic Development and Optimization of an in-situ Gelling System for Moxifloxacin Ocular Nanosuspension using High-pressure Homogenization with an Improved Encapsulation Efficiency.

    abstract:BACKGROUND:The objective of this study was to apply Quality by Design (QbD) principles on process parameter optimization for the development of hybrid delivery system (combination of (SLNs) and In-situ gelling system) for hydrophilic drug Moxifloxacin Hydrochloride (MOX) to achieve its controlled delivery, which otherw...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章

    doi:10.2174/1381612824666180403115106

    authors: Khurana LK,Singh R,Singh H,Sharma M

    更新日期:2018-01-01 00:00:00

  • Non invasive indexes for the assessment of patients with non-alcoholic fatty liver disease.

    abstract::Nonalcoholic fatty liver disease (NAFLD) affects about 20%-30% of the general population, and its clinical relevance arises from the fact that 20%-30% of these subjects develop non-alcoholic steatohepatitis (NASH), a condition at risk of cirrhosis progression. In addition NAFLD, and in particular NASH patients, are al...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:

    authors: Petta S,Handberg A,Craxì A

    更新日期:2013-01-01 00:00:00

  • Actions of selected cardiovascular hormones on arterial stiffness and wave reflections.

    abstract::The large conduit arteries of the thorax and abdomen are elastic while those in the arms and legs are muscular. Alterations in wall properties of elastic arteries occur over time and are usually permanent in nature; acute changes can, however, occur is response to a change in transmural pressure. Chronic alterations i...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161209787354258

    authors: Nichols WW,Epstein BJ

    更新日期:2009-01-01 00:00:00

  • Regulation of angiogenesis by the kallikrein-kinin system.

    abstract::High molecular weight kininogen (HK) is a plasma protein that is cleaved by plasma kallikrein in the clinical settings of sepsis and chronic inflammatory diseases such as rheumatoid arthritis and Crohn's disease. This proteolytic event results in a nonapeptide, bradykinin (BK), and a kinin-free derivative of HK, namel...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161206777698710

    authors: Colman RW

    更新日期:2006-01-01 00:00:00

  • Benefits and Limitations of Polymorphic and Amorphous Forms of Active Pharmaceutical Ingredients.

    abstract::Active pharmaceutical ingredients (APIs) can exist in different polymorphic forms as well as in amorphous state. Polymorphic and amorphous forms of APIs can differ in physicochemical properties which in turn can significantly influence their therapeutic safety and effectiveness of the treatment. This review focuses on...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612822666160804100036

    authors: Talaczynska A,Dzitko J,Cielecka-Piontek J

    更新日期:2016-01-01 00:00:00

  • Opiophobia in Cancer Biology- Justified? - The Role of Perioperative Use of Opioids in Cancer Recurrence.

    abstract::Opioids remain the standard of care in the provision of analgesia in the patient undergoing cancer surgery preoperatively. The effects of opioids on tumor growth and metastasis have been discussed for many years. In recent years their use as part of the perioperative pain management bundle in the patients undergoing c...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612825666190703163329

    authors: Sekandarzad MW,Doornebal C,Hollmann MW

    更新日期:2019-01-01 00:00:00

  • Role of neurotrophins in spinal plasticity and locomotion.

    abstract::Synaptic transmission through descending motor pathways to lumbar motoneurons and then to leg muscles is essential for walking in humans and rats. Spinal cord injury (SCI), even when incomplete, results in diminished transmission to motoneurons and very limited recovery of motor function. Neurotrophins have emerged as...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/13816128113199990378

    authors: Arvanian V

    更新日期:2013-01-01 00:00:00

  • Chemokine receptors as targets for cancer therapy.

    abstract::Chemokines and their receptors play critical roles in leukocyte trafficking during inflammatory processes. Although the role of chemokine receptors (CKRs) in cancer biology is a relatively new field of study, a growing body of data suggest that a number of CKRs, including CXCR4, CCR4, CCR7, and CCR10, may play diverse...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161209787582165

    authors: Wu X,Lee VC,Chevalier E,Hwang ST

    更新日期:2009-01-01 00:00:00

  • Colchicine in Renal Diseases: Present and Future.

    abstract::Colchicine is a lipophilic alkaloid drug, which exhibits ant-inflammatory and anti-fibrotic properties. Cardinal mechanisms of action of colchicine are the disruption of the microtubule system and the inhibition of neutrophil adhesion and recruitment. Colchicine is indicated in the prevention and treatment of gouty ar...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612824666180123101313

    authors: Marinaki S,Skalioti C,Boletis JN

    更新日期:2018-01-01 00:00:00

  • Evidence for epigenetic alterations in Turner syndrome opens up feasibility of new pharmaceutical interventions.

    abstract::DNA methylation is an important regulatory component which influences phenotypes by modulating gene expression. Changes in DNA methylation may lead to altered phenotypes and ability of an organism to respond to stress leading to subsequent manifestation of life style diseases, cancer, etc. The human X chromosome repre...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章

    doi:10.2174/13816128113199990518

    authors: Rajpathak SN,Deobagkar DD

    更新日期:2014-01-01 00:00:00

  • Circulating endothelial progenitor cells characterization, function and relationship with cardiovascular risk factors.

    abstract::Since the first description of putative progenitor endothelial cells mobilized from bone marrow by stimuli like ischemia and cytokines, several studies in animals have confirmed their role in neovascularization of ischemic organs. In ischemic myocardium endothelial progenitor cells can prevent cardiomyocyte apoptosis,...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161207780831329

    authors: Balbarini A,Barsotti MC,Di Stefano R,Leone A,Santoni T

    更新日期:2007-01-01 00:00:00

  • Clinical use of aspirin in ischemic heart disease: past, present and future.

    abstract::Aspirin is an antiplatelet drug, inhibiting the cyclooxygenase activity of platelet prostaglandin H synthase-1 and almost complete suppressing platelet capacity to generate the prothrombotic and proatherogenic thromboxane A2. Antiplatelet therapy with aspirin reduces the risk of serious vascular events by about a quar...

    journal_title:Current pharmaceutical design

    pub_type: 历史文章,杂志文章,评审

    doi:10.2174/138161212803251943

    authors: De Caterina R,Renda G

    更新日期:2012-01-01 00:00:00

  • Macrophage: A Key Therapeutic Target in Atherosclerosis?

    abstract:BACKGROUND:Atherosclerosis is a chronic inflammatory disease and a leading cause of coronary artery disease, peripheral vascular disease and stroke. Lipid-laden macrophages are derived from circulating monocytes and form fatty streaks as the first step of atherogenesis. METHODS:An electronic search in major databases ...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612825666190830153056

    authors: Taghizadeh E,Taheri F,Renani PG,Reiner Ž,Navashenaq JG,Sahebkar A

    更新日期:2019-01-01 00:00:00

  • Novel approaches in the treatment of angiogenic eye disease.

    abstract::Angiogenic eye disease is among the most common causes of blindness worldwide. Current treatment approaches are insufficiently effective and partially associated with significant adverse effects. From an investigational view, the eye provides an ideal setting to observe real-time and serial observations of angiogenesi...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612054367292

    authors: Wegewitz U,Göhring I,Spranger J

    更新日期:2005-01-01 00:00:00

  • Expression of P-gp in Glioblastoma: What we can Learn from Brain Development.

    abstract::P-Glycoprotein (P-gp) is a 170-kDa transmembrane glycoprotein that works as an efflux pump and confers multidrug resistance (MDR) in normal tissues and tumors, including nervous tissues and brain tumors. In the developing telencephalon, the endothelial expression of P-gp, and the subcellular localization of the transp...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章

    doi:10.2174/1381612826666200318130625

    authors: de Trizio I,Errede M,d'Amati A,Girolamo F,Virgintino D

    更新日期:2020-01-01 00:00:00

  • Intestinal Dysbiosis, Gut Hyperpermeability and Bacterial Translocation: Missing Links Between Depression, Obesity and Type 2 Diabetes.

    abstract::The comorbid prevalence of major depressive disorder (MDD) with obesity and type II diabetes mellitus reflects the existence of a subset of individuals with a complex common pathophysiology and overlapping risk factors. Such comorbid disease presentations imply a number of difficulties, including: decreased treatment ...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612822666160922165706

    authors: Slyepchenko A,Maes M,Machado-Vieira R,Anderson G,Solmi M,Sanz Y,Berk M,Köhler CA,Carvalho AF

    更新日期:2016-01-01 00:00:00

  • Adhesion molecules in lung cancer: implications in the pathogenesis and management.

    abstract::Growth and metastasis of lung cancer requires a sequence of events, which alter the ability of neoplastic cells to adhere to themselves, to normal surrounding cells, or to the extracellular matrix. Interactions between cells are primarily mediated by four types of structures in the plasma membrane: gap junctions, tigh...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161208785740162

    authors: Syrigos KN,Katirtzoglou N,Kotteas E,Harrington K

    更新日期:2008-01-01 00:00:00

  • Clinical Review: Safety and Efficacy Comparison between Sulfonylureas and Dipeptidyl Peptidase-4 Inhibitors as Second-Line Therapies in Type 2 Diabetes Mellitus.

    abstract:BACKGROUND:According to the World Health Organization (WHO), diabetes mellitus is considered the 7th leading cause of death as of 2016, while almost half of all deaths related to high blood glucose occur before the age of 70. According to the 2019 American Diabetes Association's (ADA) guidelines, metformin is the first...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章

    doi:10.2174/1381612826666200408095310

    authors: Gillani SW,Moosvi AF

    更新日期:2020-01-01 00:00:00

  • Global Effects of Early Life Stress on Neurons and Glial Cells.

    abstract::Early life stress is considered a risk factor for the development of many diseases in both adolescence and adulthood. It has been reported that chronic stress (for instance, due to maternal separation during breast feeding), causes damage to the central nervous system at the level of neurons and glial cells, which are...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612823666170224111641

    authors: Duenas Z,Caicedo-Mera JC,Torner L

    更新日期:2018-02-12 00:00:00

  • Aspirin resistance in cardiovascular disease: pathogenesis, diagnosis and clinical impact.

    abstract::Aspirin is the cornerstone of treatment in patients with coronary artery disease. However, several studies investigating the in vitro response of platelets to the administration of aspirin showed this response to be variable, with some patients exhibiting non-responsiveness or resistance. Aspirin resistance may be cat...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/138161209787846964

    authors: Papathanasiou A,Goudevenos J,Tselepis AD

    更新日期:2009-01-01 00:00:00

  • Binge Eating and Binge Drinking: A Two-Way Road? An Integrative Review.

    abstract::Unhealthy diet and alcohol are serious health problems, especially in adolescents and young adults. "Binge" is defined as the excessive and uncontrolled consumption of food (binge eating) and alcohol (binge drinking). Both behaviors are frequent among young people and have a highly negative impact on health and qualit...

    journal_title:Current pharmaceutical design

    pub_type: 杂志文章,评审

    doi:10.2174/1381612826666200316153317

    authors: Escrivá-Martínez T,Herrero R,Molinari G,Rodríguez-Arias M,Verdejo-García A,Baños RM

    更新日期:2020-01-01 00:00:00