Abstract：
:A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio methods. 6-Thia-, 10-thia- and 4-methyl-5-thia-14-tetradecananolide, 4-thia-, 7-thia-, 11-thia- and 12-thia-15-pentadecanolide and 6-thia- and 12-thia-16-hexadecanolide were modeled. Unfortunately, there was little agreement between the computational methods at the levels of theory used in this study.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Setzer WNdoi
10.3390/ijms10083488subject
Has Abstractpub_date
2009-08-04 00:00:00pages
3488-501issue
8issn
1422-0067journal_volume
10pub_type
杂志文章abstract：:Endocrine therapy is a key treatment strategy to control or eradicate hormone-responsive breast cancer. However, resistance to endocrine therapy leads to breast cancer relapse. The recent extension of adjuvant tamoxifen treatment up to 10 years actualizes the need for identifying biological markers that may be used to...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms161024243
更新日期：2015-10-14 00:00:00
abstract：:Recently, the importance of the gut-liver-adipose tissue axis has become evident. Nonalcoholic fatty liver disease (NAFLD) is the hepatic disease of a systemic metabolic disorder that radiates from energy-surplus induced adiposopathy. The gut microbiota has tremendous influences in our whole-body metabolism, and is cr...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms17040481
更新日期：2016-04-01 00:00:00
abstract：:Sema3C protein, a member of the class 3 family of secreted semaphorins, play an important role in tumor development by regulating cell proliferation, migration, invasion, and angiogenesis processes. Depending on the type and malignancy grade of the tumor, Sema3C function remains controversial. In this study, we constr...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20225672
更新日期：2019-11-12 00:00:00
abstract：:Microbes have co-evolved with human beings for millions of years. They play a very important role in maintaining the health of the host. With the advancement in next generation sequencing technology, the microbiome profiling in the host can be obtained under different circumstances. This review focuses on the current ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms161125957
更新日期：2015-11-03 00:00:00
abstract：:There is a complex collection of neuroendocrine function during the postpartum period. Prolactin (PRL) released by suckling stimulus and its PRL receptors (PRL-R) in the central nervous system (CNS) are involved in hyporesponsiveness of the hypothalamic-pituitary-adrenal (HPA) axis in lactating mammals including roden...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18071370
更新日期：2017-06-27 00:00:00
abstract：:Akt acts as a pivotal regulator in the PI3K/Akt signaling pathway and represents a potential drug target for cancer therapy. To search for new inhibitors of Akt kinase, we performed a structure-based virtual screening using the DOCK 4.0 program and the X-ray crystal structure of human Akt kinase. From the virtual scre...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms16023202
更新日期：2015-02-02 00:00:00
abstract：:Ionic liquids (ILs) are chemical compounds composed of ions with melting points below 100 °C exhibiting a design feature. ILs are commonly used as the so-called green solvents, reagents or highly efficient catalysts in varied chemical processes. The huge application potential of ionic liquids (IL) justifies the growin...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21124253
更新日期：2020-06-15 00:00:00
abstract：:Polyester and/or polythioester grafted chitosan copolymers were synthesized. For that, poly(ε-caprolactone) (PCL), poly(ε-thiocaprolactone) (PTCL), and their copolymers were first synthesized by ring opening polymerization. Copolymers with caprolactone:thiocaprolactone (CL:TCL) molar ratios of 2:1, 1:1, 1:2 were synth...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19123799
更新日期：2018-11-29 00:00:00
abstract：:The involvement of microRNAs (miRNAs) in cancer development and their potential as prognostic biomarkers are becoming increasingly known. However, the signature of miRNAs and their regulatory roles in tumorigenesis of upper tract urothelial carcinoma (UTUC) remain to be elucidated. This study aimed to profile the miRN...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18081826
更新日期：2017-08-22 00:00:00
abstract：:Pea (Pisum sativum L.), as a major source of plant protein, is becoming one of the major cultivated crop species worldwide. In pea, the pericarp is an important determinant of the morphological characteristics and seed yield. To investigate the molecular mechanism of pericarp elongation as well as sucrose and starch a...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20246135
更新日期：2019-12-05 00:00:00
abstract：:Recently, neuromediators such as substance P (SP) have been found to be important factors in tendon homeostasis. Some studies have found SP to be the cause of inflammation and tendinopathy, whereas others have determined it to be a critical component of tendon healing. As demonstrated by these conflicting findings, th...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21228633
更新日期：2020-11-16 00:00:00
abstract：:VDACs (voltage-dependent anion-selective channels) are pore-forming proteins of the outer mitochondrial membrane, whose permeability is primarily due to VDACs' presence. In higher eukaryotes, three isoforms are raised during the evolution: they have the same exon-intron organization, and the proteins show the same cha...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21197388
更新日期：2020-10-07 00:00:00
abstract：:Almost all tumors are composed of a heterogeneous cell population, making them difficult to treat. A small cancer stem cell population with a low proliferation rate and a high tumorigenic potential is thought to be responsible for cancer development, metastasis and resistance to therapy. Stem cells were reported to be...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms15058169
更新日期：2014-05-09 00:00:00
abstract：:Few studies have been conducted regarding the biological function and regulation role of gga-miR-221-5p in the liver. We compared the conservation of miR-221-5p among species and investigated the expression pattern of gga-miR-221-5p, validating the direct target genes of gga-miR-221-5p by dual luciferase reporter assa...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21051624
更新日期：2020-02-27 00:00:00
abstract：:In this review, the latest research concerning the structure and function of the 5'-terminal region of p53 mRNA was discussed. Special attention was focused on defined structural motifs which are present in this region, as well as their conservation and plausible functional role in translation. It is known that the le...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20215382
更新日期：2019-10-29 00:00:00
abstract：:Data on exosomal-derived urinary miRNAs have identified several miRNAs associated with disease activity and fibrosis formation, but studies on prognosis are lacking. We conducted a qPCR array screening on urinary exosomes from 14 patients with biopsy-proven proliferative lupus glomerulonephritis with a renal outcome o...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21041372
更新日期：2020-02-18 00:00:00
abstract：:Neurodegenerative diseases may have distinct genetic etiologies and pathological manifestations, yet share common cellular mechanisms underpinning neuronal damage and dysfunction. These cellular mechanisms include excitotoxicity, calcium dysregulation, oxidative damage, ER stress and neuroinflammation. Recent data hav...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms17081332
更新日期：2016-08-12 00:00:00
abstract：:Copper's essentiality and toxicity mean it requires a sophisticated regulation system for its acquisition, cellular distribution and excretion, which until now has remained elusive. Herein, we applied continuous wave (CW) and pulsed electron paramagnetic resonance (EPR) spectroscopy in solution to resolve the copper t...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21155536
更新日期：2020-08-02 00:00:00
abstract：:Cisplatin is one of the most widely used chemical drugs for anticancer treatment. Recent studies have focused on the ability of cisplatin to retain the high mobility group box 1 (HMGB1) protein in cisplatin-DNA adducts, thereby preventing its release from the nucleus. Because HMGB1 is a powerful inflammatory mediator ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms140611224
更新日期：2013-05-27 00:00:00
abstract：:Persistent cell shrinkage, called apoptotic volume decrease (AVD), is a pivotal event of apoptosis. Activation of the volume-sensitive outwardly rectifying Cl(-) channel (VSOR) is involved in the AVD induction. On the other hand, activation of the MAP kinase (MAPK) cascade is also known to play a critical role in apop...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms13079363
更新日期：2012-01-01 00:00:00
abstract：:Harnessing melanins to scavenge free radicals in vivo may yield treatment methods for inflammatory disorders. Furthermore, elucidation of the mechanism underlying melanin-mediated suppression of free radicals, which is yet unclear, is warranted. Herein, we chemically synthesized melanin-mimetic nanoparticles (MeNPs) a...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19082309
更新日期：2018-08-07 00:00:00
abstract：:Early exercise is an effective strategy for stroke treatment, but the underlying mechanism remains poorly understood. Apoptosis plays a critical role after stroke. However, it is unclear whether early exercise inhibits apoptosis after stroke. The present study investigated the effect of early exercise on apoptosis ind...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms14036074
更新日期：2013-03-15 00:00:00
abstract：:Human endogenous retroviruses (HERVs) are genetic parasites, in-between genetics and environment. Few HERVs retain some coding capability. Sometimes, the host has the advantage of some HERV genes; conversely, HERVs may contribute to pathogenesis. The expression of HERVs depends on several factors, and is regulated epi...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20153706
更新日期：2019-07-29 00:00:00
abstract：:We have recently found that diabetes-induced premature senescence of retinal endothelial cells is accompanied by NOX2-NADPH oxidase-induced increases in the ureohydrolase enzyme arginase 1 (A1). Here, we used genetic strategies to determine the specific involvement of A1 in diabetes-induced endothelial cell senescence...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19041215
更新日期：2018-04-17 00:00:00
abstract：:Species delimitation has long been a difficult and controversial process, and different operational criteria often lead to different results. In particular, investigators using phenotypic vs. molecular data to delineate species may recognize different boundaries, especially if morphologically or ecologically different...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms11020492
更新日期：2010-02-02 00:00:00
abstract：:The protective effect of sesamin (SES) from sesame meal on NIT-1 pancreatic β-cells damaged by streptozotocin (STZ) in vitro was investigated. The cell viability, insulin secretion, the activity of superoxide dismutase(SOD), glutathione peroxidase (GSHpx) and the content of reduced glutathione (GSH) increased signific...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms131216961
更新日期：2012-12-11 00:00:00
abstract：:Heterosis has been widely accepted as an effective strategy to increase yields in plant breeding. Notably, the chemical hybridization agent SQ-1 induces male sterility in wheat, representing a critical potential tool in hybrid seed production. However, the mechanisms underlying the male sterility induced by SQ-1 still...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21072468
更新日期：2020-04-02 00:00:00
abstract：:Although radiotherapy is generally effective in the treatment of major nasopharyngeal carcinoma (NPC), this treatment still makes approximately 20% of patients radioresistant. Therefore, the identification of blood or biopsy biomarkers that can predict the treatment response to radioresistance and that can diagnosis e...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms160715497
更新日期：2015-07-08 00:00:00
abstract：:Fluorescent silica nanoparticles (FSNPs) can provide high-intensity and photostable fluorescent signals as a probe for biomedical analysis. In this study, FSNPs hybridized with aggregation-induced emission (AIE) luminogens (namely FSNP-SD) were successfully fabricated by a surfactant-free sol-gel method. The FSNP-SD w...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms14011080
更新日期：2013-01-07 00:00:00
abstract：:RNA interference (RNAi) has emerged as a powerful tool for studying target identification and holds promise for the development of therapeutic gene silencing. Recent advances in RNAi delivery and target selection provide remarkable opportunities for translational medical research. The induction of RNAi relies on small...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms16035254
更新日期：2015-03-06 00:00:00
