Abstract：
:SwissDrugDesign is an important initiative led by the Molecular Modeling Group of the SIB Swiss Institute of Bioinformatics. This project provides a collection of freely available online tools for computer-aided drug design. Some of these web-based methods, i.e., SwissSimilarity and SwissTargetPrediction, were especially developed to perform virtual screening, while others such as SwissADME, SwissDock, SwissParam and SwissBioisostere can find applications in related activities. The present review aims at providing a short description of these methods together with examples of their application in virtual screening, where SwissDrugDesign tools successfully supported the discovery of bioactive small molecules.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Daina A,Zoete Vdoi
10.3390/ijms20184612subject
Has Abstractpub_date
2019-09-18 00:00:00issue
18issn
1422-0067pii
ijms20184612journal_volume
20pub_type
杂志文章,评审abstract：:We characterized Schistosoma japonicum HSP40 (Sjp40) and HSP90α (Sjp90α) in this study. Western blot analysis revealed both are present in soluble egg antigens and egg secretory proteins, implicating them in triggering the host immune response after secretion from eggs into host tissues. These observations were confir...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21114034
更新日期：2020-06-04 00:00:00
abstract：:Genomic DNA is constantly damaged by factors produced during natural metabolic processes as well as agents coming from the external environment. Considering such a wide array of damaging agents, eukaryotic cells have evolved a DNA damage response (DRR) that opposes the influence of deleterious factors. Despite the bro...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21113934
更新日期：2020-05-30 00:00:00
abstract：:Redox active selenium (Se) compounds have gained substantial attention in the last decade as potential cancer therapeutic agents. Several Se compounds have shown high selectivity and sensitivity against malignant cells. The cytotoxic effects are exerted by their biologically active metabolites, with methylselenol (CH₃...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19102849
更新日期：2018-09-20 00:00:00
abstract：:Interleukin-1β (IL-1β) is a prominent pro-inflammatory cytokine that is implicated in a variety of autoimmune diseases and plays an important role in host defense against infections. IL-1β activity increases with its increasing binding capacity to IL-1 receptors (IL-1Rs). Thus, numerous studies have tar...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19071835
更新日期：2018-06-22 00:00:00
abstract：:Adipose-derived mesenchymal stem cells (ASCs) are well known for their secretory potential, which confers them useful properties in cell therapy. Nevertheless, this therapeutic potential is reduced after transplantation due to their short survival in the human body and their migration property. This study proposes a m...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21176316
更新日期：2020-08-31 00:00:00
abstract：:For a long time, the tight junction (TJ) was known to form and regulate the paracellular barrier between epithelia and endothelial cell sheets. Starting shortly after the discovery of the proteins forming the TJ-mainly, the two families of claudins and TAMPs-several other functions have been discovered, a striking one...
journal_title：International journal of molecular sciences
pub_type： 社论
doi：10.3390/ijms21134612
更新日期：2020-06-29 00:00:00
abstract：:Multiple sclerosis (MS) is a chronic disabling disease of the central nervous system commonly affecting young adults. Pathologically, there are patches of inflammation (plaques) with demyelination of axons and oligodendrocyte loss. There is a global latitude gradient in MS prevalence, and incidence of MS is increasing...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms130911718
更新日期：2012-01-01 00:00:00
abstract：:The role of Hedgehog (Hh) signaling in vascular biology has first been highlighted in embryos by Pepicelli et al. in 1998 and Rowitch et al. in 1999. Since then, the proangiogenic role of the Hh ligands has been confirmed in adults, especially under pathologic conditions. More recently, the Hh signaling has been propo...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20123076
更新日期：2019-06-24 00:00:00
abstract：:Galectin-9 (Gal-9) enhances tumor immunity mediated by T cells, macrophages, and dendritic cells. Its expression level in various cancers correlates with prognosis. Furthermore, Gal-9 directly induces apoptosis in various cancers; however, its mechanism of action and bioactivity has not been clarified. We evaluated Ga...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20112634
更新日期：2019-05-29 00:00:00
abstract：:Among classical BCR-ABL-negative myeloproliferative neoplasms (MPN), primary myelofibrosis (PMF) is the most aggressive subtype from a clinical standpoint, posing a great challenge to clinicians. Whilst the biological consequences of the three MPN driver gene mutations (JAK2, CALR, and MPL) have been well described, r...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21238885
更新日期：2020-11-24 00:00:00
abstract：:The growth and vascularization of prostate cancer is dependent on interactions between cancer cells and supporting stromal cells. The primary stromal cell type found in prostate tumors is the carcinoma-associated fibroblast, which produces placental growth factor (PlGF). PlGF is a member of the vascular endothelial gr...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms140917958
更新日期：2013-09-03 00:00:00
abstract：:Melanogenesis is a biological process resulting in the production of melanin pigment, which plays an important role in the prevention of sun-induced skin injury, and determines hair and skin color. So, a wide variety of approaches have been proposed to increase the synthesis of melanin. This study evaluated the effect...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19103211
更新日期：2018-10-17 00:00:00
abstract：:The enolase2 gene is usually expressed in mature neurons and also named neuron specific enolase (NSE). In the present study, we first obtained the NSE gene cDNA sequence by using the RACE method based on the expressed sequence tag (EST) fragment from the cDNA library of Gekko japonicus and identified one transcript of...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms14058787
更新日期：2013-04-24 00:00:00
abstract：:Protein aggregation is classically considered the main cause of neuronal death in neurodegenerative diseases (NDDs). However, increasing evidence suggests that alteration of RNA metabolism is a key factor in the etiopathogenesis of these complex disorders. Non-coding RNAs are the major contributor to the human transcr...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21249582
更新日期：2020-12-16 00:00:00
abstract：:Transient Receptor Potential (TRP) channels are a family of ion channels whose members are distributed among all kinds of animals, from invertebrates to vertebrates. The importance of these molecules is exemplified by the variety of physiological roles they play. Perhaps, the most extensively studied member of this fa...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21113837
更新日期：2020-05-28 00:00:00
abstract：:Genistein, daidzein, glycitein and quercetin are flavonoids present in soybean and other vegetables in high amounts. These flavonoids can be metabolically converted to more active forms, which may react with guanine in the DNA to form complexes and can lead to DNA depurination. We assumed two ultimate carcinogen forms...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms13021269
更新日期：2012-01-01 00:00:00
abstract：:Peroxiredoxins (Prxs) are a recently discovered family of antioxidant enzymes that catalyze the reduction of peroxides and alkyl peroxides. In this study, four Prx genes (named as ThPrxII, ThPrxIIE, ThPrxIIF, and Th2CysPrx) were cloned from Tamarix hispida. Their expression profiles in response to stimulus of NaCl, Na...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms13033751
更新日期：2012-01-01 00:00:00
abstract：:Low-grade inflammation is implicated in the pathogenesis of atherosclerosis, metabolic syndrome, and apathy as a form of vascular depression. We analyzed the brain magnetic resonance imaging findings in 259 community-dwelling older adults (122 men and 137 women, with a mean age of 68.4 years). The serum concentrations...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20081905
更新日期：2019-04-17 00:00:00
abstract：:(1) The TBX2 subfamily of transcription factors (TBXs 2, 3, 4 and 5) are markedly down-regulated in human non-small cell lung cancer (NSCLC) and exert tumor suppressor effects in lung malignancy. Yet, mechanisms underlying suppressed expression of the TBX2 subfamily in NSCLC are elusive. Here, we interrogated probable...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20051159
更新日期：2019-03-07 00:00:00
abstract：:The centromere, in which kinetochore proteins are assembled, plays an important role in the accurate congression and segregation of chromosomes during cell mitosis. Although the function of the centromere and kinetochore is conserved from monocentric to holocentric, the DNA sequences of the centromere and components o...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20235823
更新日期：2019-11-20 00:00:00
abstract：:Substantial fraction of high-quality information is continuously being added into the existing pool of knowledge related to the biology of telomeres. Based on the insights gleaned from decades of research, it is clear that chromosomal stability needs a highly controlled and dynamic balance of DNA gain and loss in each...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19041051
更新日期：2018-04-01 00:00:00
abstract：:Transcription factors (TFs) play essential roles in the transcriptional regulation of functional genes, and are involved in diverse physiological processes in living organisms. The fruit fly Drosophila melanogaster, a simple and easily manipulated organismal model, has been extensively applied to study the biological ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19113691
更新日期：2018-11-21 00:00:00
abstract：:The extraction and separation conditions of glycyrrhizic acid and glabridin from licorice were investigated. By changing the different extraction solvents, procedures, times and temperature, the optimum extraction condition was established: the used of ethanol/water (30:70, v/v) as an extraction solvent, and 60 min di...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms9040571
更新日期：2008-04-01 00:00:00
abstract：:Fear extinction requires coordinated neural activity within the amygdala and medial prefrontal cortex (mPFC). Any behavior has a transcriptomic signature that is modified by environmental experiences, and specific genes are involved in functional plasticity and synaptic wiring during fear extinction. Here, we investig...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms22020810
更新日期：2021-01-15 00:00:00
abstract：:The iliotibial band (ITB) is a suitable scaffold for anterior cruciate ligament (ACL) reconstruction, providing a sufficient mechanical resistance to loading. Hence, ITB-derived fibroblasts attract interest for ligament tissue engineering but have so far not been characterized. This present study aimed at characterizi...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20081972
更新日期：2019-04-22 00:00:00
abstract：:The effects of various inhibitors on crude, commercial and partially purified commercial mushroom tyrosinase were examined by comparing IC(50) values. Kojic acid, salicylhydroxamic acid, tropolone, methimazole, and ammonium tetrathiomolybdate had relatively similar IC(50) values for the crude, commercial and partially...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms10093811
更新日期：2009-09-02 00:00:00
abstract：:Cytokine-induced killer (CIK) cells are heterogeneous, major histocompatibility complex (MHC)-unrestricted T lymphocytes that have acquired the expression of several natural killer (NK) cell surface markers following the addition of interferon gamma (IFN-γ), OKT3 and interleukin-2 (IL-2). Treatment with CIK cells demo...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21093078
更新日期：2020-04-27 00:00:00
abstract：:Elongation of very-long-chain fatty acids 1 (ELOVL1) is a ubiquitously expressed gene that belongs to the ELOVL family and regulates the synthesis of very-long-chain fatty acids (VLCFAs) and sphingolipids, from yeast to mammals. Mammalian target of rapamycin complex 1 (mTORC1) is a central regulator of cell metabolism...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms160716440
更新日期：2015-07-20 00:00:00
abstract：:Sjögren's syndrome (SS) is a chronic autoimmune disease characterized by lymphocytic infiltration of salivary and lacrimal glands resulting in diminished production of saliva and tears. The pathophysiology of SS has not yet been fully deciphered. Classically it has been postulated that sicca symptoms in SS patients ar...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19113392
更新日期：2018-10-30 00:00:00
abstract：:In the absence of lymphatics, fluid and solutes such as amyloid-β (Aβ) are eliminated from the brain along basement membranes in the walls of cerebral capillaries and arteries-the Intramural Peri-Arterial Drainage (IPAD) pathway. IPAD fails with age and insoluble Aβ is deposited as plaques in the brain and in IPAD pat...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21041225
更新日期：2020-02-12 00:00:00
