Abstract：
:Aurora kinases have emerged as attractive targets for the design of anticancer drugs. 3D-QSAR (comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)) and Surflex-docking studies were performed on a series of pyrrole-indoline-2-ones as Aurora A inhibitors. The CoMFA and CoMSIA models using 25 inhibitors in the training set gave r(2) (cv) values of 0.726 and 0.566, and r(2) values of 0.972 and 0.984, respectively. The adapted alignment method with the suitable parameters resulted in reliable models. The contour maps produced by the CoMFA and CoMSIA models were employed to rationalize the key structural requirements responsible for the activity. Surflex-docking studies revealed that the sulfo group, secondary amine group on indolin-2-one, and carbonyl of 6,7-dihydro-1H-indol-4(5H)-one groups were significant for binding to the receptor, and some essential features were also identified. Based on the 3D-QSAR and docking results, a set of new molecules with high predicted activities were designed.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Ai Y,Wang ST,Sun PH,Song FJdoi
10.3390/ijms12031605subject
Has Abstractpub_date
2011-01-01 00:00:00pages
1605-24issue
3issn
1422-0067pii
ijms-12-01605journal_volume
12pub_type
杂志文章abstract：:Following major advances in the field of medicinal chemistry, novel drugs can now be designed systematically, instead of relying on old trial and error approaches. Current drug design strategies can be classified as being either ligand- or structure-based depending on the design process. In this paper, by describing t...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms12085304
更新日期：2011-01-01 00:00:00
abstract：:Immunotherapy in cancer patients is a very promising treatment and the development of new protocols and the study of the mechanisms of regression is imperative. The objective of this study was to evaluate the production of cytokines in helper T (CD4+) lymphocytes during immunotherapy with pegylated IFN-α in patients w...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms16035497
更新日期：2015-03-10 00:00:00
abstract：:Pulses are the main source of protein and minerals in the vegetarian diet. These are primarily cultivated on marginal lands with few inputs in several resource-poor countries of the world, including several in South Asia. Their cultivation in resource-scarce conditions exposes them to various abiotic and biotic stress...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20122971
更新日期：2019-06-18 00:00:00
abstract：:Hyperpolarization-activated cationic HCN channels comprise four members (HCN1-4) that control dendritic integration, synaptic transmission and action potential firing. In the kidney, HCN1, HCN2 and HCN3 are differentially expressed and contribute to the transport of sodium, potassium (K+) and ammonium into the nephron...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20204995
更新日期：2019-10-09 00:00:00
abstract：:The WRKY web, which is comprised of a subset of WRKY transcription factors (TFs), plays a crucial role in the regulation of plant immunity, however, the mode of organization and operation of this network remains obscure, especially in non-model plants such as pepper (Capsicum annuum). Herein, CaWRKY22, a member of a s...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19051426
更新日期：2018-05-10 00:00:00
abstract：:Plant lipid transfer proteins (LTPs) are encoded by multigene families and play important roles in plant physiology. One full-length cDNA encoding an Arabidopsis LTP3 homologue was isolated from maize by RT-PCR and named as ZmLTP3. RT-PCR analysis indicated that the ZmLTP3 expression is induced by salicylic acid (SA),...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms14035025
更新日期：2013-03-01 00:00:00
abstract：:Epigenetics is defined as the heritable phenotypic changes which do not involve alterations in the DNA sequence, including histone modifications, non-coding RNAs, and DNA methylation. Recently, much attention has been paid to the role of hypoxia-mediated epigenetic regulation in cancer, pulmonary hypertension, adaptat...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20122937
更新日期：2019-06-15 00:00:00
abstract：:Brassinosteroids (BRs) are a class of phytohormones, which regulate various processes during plant life cycle. Intensive studies conducted with genetic, physiological and molecular approaches allowed identification of various components participating in the BR signaling-from the ligand perception, through cytoplasmic ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19092675
更新日期：2018-09-09 00:00:00
abstract：:Background-It is recognized that inflammation is an underlying cause of dry eye disease (DED), with cytokine release involved. We systematically reviewed literature with meta-analyses to quantitatively summarize the levels of tear cytokines in DED. Methods-The PubMed, Embase, Web of Science, Ovid, Cochrane, and Scopus...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21093111
更新日期：2020-04-28 00:00:00
abstract：:B-Cell Lymphoma-extra-large (BCL-xL) is involved in longevity and successful aging, which indicates a role for BCL-xL in cell survival pathway regulation. Beyond its well described role as an inhibitor of apoptosis by preventing cytochrome c release, BCL-xL has also been related, indirectly, to autophagy and senescenc...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms21020418
更新日期：2020-01-09 00:00:00
abstract：:Bacillus cereus can survive in the form of spores for prolonged periods posing a serious problem for the manufacture of safe shelf-stable foods of optimal quality. Our study aims at increasing knowledge of B. cereus spores focusing primarily on germination mechanisms to develop novel milder food preservation strategie...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21155198
更新日期：2020-07-22 00:00:00
abstract：:Diabetic cardiomyopathy (DCM) has emerged as a relevant cause of heart failure among the diabetic population. Defined as a cardiac dysfunction that develops in diabetic patients independently of other major cardiovascular risks factors, such as high blood pressure and coronary artery disease, the underlying cause of D...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms20112833
更新日期：2019-06-11 00:00:00
abstract：:The sugar beet monosomic addition line M14 is a unique germplasm that contains genetic materials from Beta vulgaris L. and Beta corolliflora Zoss, and shows tolerance to salt stress. Our study focuses on exploring the molecular mechanism of the salt tolerance of the sugar beet M14. In order to identify differentially ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18040847
更新日期：2017-04-18 00:00:00
abstract：:Two Cu(II) complexes, 1 and 2, with tridentate Schiff bases derived from 2-hydroxy-5-methylisophthalaldehyde and histamine HL1 or 2-(2-aminoethyl)pyridine HL2, respectively, were obtained and characterized by X-ray crystallography, spectroscopic (UV-vis, fluorescence, IR, and EPR), magnetic, and thermal methods. Despi...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21134587
更新日期：2020-06-28 00:00:00
abstract：:High-resolution structures at different stages, as well as biochemical, single molecule and computational approaches have highlighted the elasticity of tRNA molecules when bound to the ribosome. It is well acknowledged that the inherent structural flexibility of the tRNA lies at the heart of the protein synthesis proc...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms16059866
更新日期：2015-04-30 00:00:00
abstract：:Nowadays, it is well accepted that inflammation is a critical player in cancer, being, in most cases, the main character of the process. Different types of tumor arise from sites of infection or chronic inflammation. This non-resolving inflammation is responsible for tumor development at different levels: it promotes ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms22031224
更新日期：2021-01-27 00:00:00
abstract：:Mechanical unloading simultaneously induces muscle and bone loss, but its mechanisms are not fully understood. The interactions between skeletal muscle and bone have been recently noted. Although canonical wingless-related integration site (Wnt)/β-catenin signaling is crucial for bone metabolism, its roles in the musc...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21072547
更新日期：2020-04-06 00:00:00
abstract：:Aluminum-activated malate transporters (ALMTs) play an important role in aluminum tolerance, stomatal opening, and fruit acidity in plants. However, the evolutionary pattern of the ALMT gene family in apples remains relatively unknown. In this study, a total of 25 MdALMT genes were identified from the apple reference ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms19092807
更新日期：2018-09-18 00:00:00
abstract：:Besides an antigen-presenting function and ability to induce antitumor immune responses, dendritic cells (DCs) possess a direct tumoricidal activity. We previously reported that monocyte-derived IFNα-induced DCs (IFN-DCs) of glioblastoma multiforme patients express low levels of membrane TNFα molecule (mTNFα) and have...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21082898
更新日期：2020-04-21 00:00:00
abstract：:X-ray diffraction and tension measurement experiments were conducted on rat left ventricular skinned fibers with or without "troponin-T treatment," which exchanges the endogenous troponin T/I/C complex with exogenous troponin-T. These experiments were performed to observe the structural changes in troponin-T within a ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21103520
更新日期：2020-05-15 00:00:00
abstract：:Placental homeostasis of tryptophan is essential for fetal development and programming. The two main metabolic pathways (serotonin and kynurenine) produce bioactive metabolites with immunosuppressive, neurotoxic, or neuroprotective properties and their concentrations in the fetoplacental unit must be tightly regulated...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21207578
更新日期：2020-10-14 00:00:00
abstract：:Food packaging is not only a simple protective barrier, but a real "active" component, which is expected to preserve food quality, safety and shelf-life. Therefore, the materials used for packaging production should show peculiar features and properties. Specifically, antimicrobial packaging has recently gained great ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms20030601
更新日期：2019-01-30 00:00:00
abstract：:Aspartylglucosaminidase (AGA) is a lysosomal hydrolase that participates in the breakdown of glycoproteins. Defects in the AGA gene result in a lysosomal storage disorder, aspartylglucosaminuria (AGU), that manifests mainly as progressive mental retardation. A number of AGU missense mutations have been identified that...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18040706
更新日期：2017-03-26 00:00:00
abstract：:Previously, we demonstrated that the immediate administration of multitarget anxiolytic afobazole slows down the progression of neuronal damage in a 6-hydroxidodamine (6-OHDA) model of Parkinson's disease due to the activation of chaperone Sigma1R. The aim of the present study is to evaluate the therapeutic potential ...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21207620
更新日期：2020-10-15 00:00:00
abstract：:Osteoporosis is a progressive skeletal disease characterized by decreased bone mass and degraded bone microstructure, which leads to increased bone fragility and risks of bone fracture. Osteoporosis is generally age related and has become a major disease of the world. Uncovering the molecular mechanisms underlying ost...
journal_title：International journal of molecular sciences
pub_type： 杂志文章,评审
doi：10.3390/ijms19020360
更新日期：2018-01-25 00:00:00
abstract：:Both positive and negative aspects of sport performance are currently considered. The aim of our study was to determine time- and intensity-dependent effects of a single exercise bout on redox and inflammatory status. The experiment was performed on 40 male Wistar rats subjected to treadmill running for 30 min with th...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21218071
更新日期：2020-10-29 00:00:00
abstract：:Primary biliary cholangitis (PBC) is an immune-mediated cholestatic disease. Vitamin D receptor (VDR)-dependent signaling constrains an inflammatory response by targeting the miRNA155-SOCS1 (suppressor of cytokine signaling 1) axis. The VDR-miRNA155-SOCS1 pathway was investigated in the context of the autoimmune respo...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms18020289
更新日期：2017-01-29 00:00:00
abstract：:Photodynamic therapy is a procedure that can provide a selective eradication of neoplastic disease if sufficient drug, light, and oxygen are available. As this description suggests, it involves the photosensitization of malignant tissues to irradiation with photons in the visible range. While not suitable for tumors a...
journal_title：International journal of molecular sciences
pub_type： 历史文章,杂志文章
doi：10.3390/ijms160715188
更新日期：2015-07-03 00:00:00
abstract：:The unfolded protein response (UPR) is a cell-signaling system that detects the accumulation of unfolded protein within the endoplasmic reticulum (ER) and initiates a number of cellular responses to restore ER homeostasis. The presence of unfolded protein is detected by the ER-luminal sensor domains of the three UPR-t...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms14036454
更新日期：2013-03-21 00:00:00
abstract：:Citalopram is a selective serotonin reuptake inhibitor, and although widely used as an antidepressant, this drug has also demonstrated interesting repairing properties leading to motor recovery and pathology amelioration in animal models of stroke and degeneration. Here, we tested the efficacy of both 7-day and 8-week...
journal_title：International journal of molecular sciences
pub_type： 杂志文章
doi：10.3390/ijms21145062
更新日期：2020-07-17 00:00:00
