Abstract：
:Managing cancer is now one of the biggest concerns of health organizations. Many strategies have been developed in drug discovery pipelines to help rectify this problem and two of the best ones are drug repurposing and computational methods. The combination of these approaches can have immense impact on the course of drug discovery. In silico drug repurposing can significantly reduce the time, the cost and the effort of drug development. Computational methods such as structure-based drug design (SBDD) and virtual screening can predict the potentials of small molecule binders, such as drugs, for having favorable effect on a particular molecular target. However, the demand for accuracy and efficiency of SBDD requires more sophisticated and complicated approaches such as unbiased molecular dynamics (UMD) simulation that has been recently introduced. As a complementary strategy, the knowledge acquired from UMD simulations can increase the chance of finding the right candidates and the pipeline of its administration is introduced and discussed in this review. An elaboration of this pipeline is also made by detailing an example, the binding and unbinding pathways of dasatinib-c-Src kinase complex, which shows that how influential this method can be in rational drug repurposing in cancer treatment.
journal_name
Semin Cancer Bioljournal_title
Seminars in cancer biologyauthors
Sohraby F,Aryapour Hdoi
10.1016/j.semcancer.2020.04.007subject
Has Abstractpub_date
2020-04-28 00:00:00eissn
1044-579Xissn
1096-3650pii
S1044-579X(20)30095-Xpub_type
杂志文章,评审abstract：:Oral squamous cell carcinomas (OSCC) are a heterogeneous group of cancers arising from the mucosal lining of the oral cavity. A majority of these cancers are associated with lifestyle risk habits including smoking, excessive alcohol consumption and betel quid chewing. Cetuximab, targeting the epidermal growth factor r...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2019.09.011
更新日期：2020-04-01 00:00:00
abstract：:Clinical Oncologists have largely ignored the debate over genetic instability in human cancers. It is clear that genetic lesions themselves provide valuable information in the treatment of patients with cancer and those genetic lesions can be exploited successfully as therapeutic targets. Whether the mechanisms result...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2004.09.009
更新日期：2005-02-01 00:00:00
abstract：:Uveal melanoma (UM) is a type of intraocular tumor with a propensity to disseminate to the liver. Despite the identification of the early driver mutations during the development of the pathology, the process of UM metastasis is still not fully comprehended. A better understanding of the genetic, molecular, and environ...
journal_title：Seminars in cancer biology
pub_type： 杂志文章
doi：10.1016/j.semcancer.2020.05.003
更新日期：2020-05-22 00:00:00
abstract：:Cancer cells are exposed to adverse conditions within the tumor microenvironment that challenge cells to adapt and survive. Several of these homeostatic perturbations insults alter the normal function of the endoplasmic reticulum (ER), resulting in the accumulation of misfolded proteins. ER stress triggers a conserved...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2018.01.011
更新日期：2018-06-01 00:00:00
abstract：:Tumor masses are deprived of oxygen and characterized by enhanced glucose uptake followed by glycolysis. Elevated glucose levels induce non-enzymatic glycosylation or glycation of proteins which leads to accumulation of advanced glycation end products (AGE). These AGE molecules bind to their respective receptors calle...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2017.05.008
更新日期：2018-04-01 00:00:00
abstract：:Understanding the molecular and genetic determinants of cancer will provide unique opportunities for developing rational and effective therapies. Malignant cells are frequently resistant to chemotherapy and radiation induced programmed cell death (apoptosis). This resistance can occur by mutations in the tumor suppres...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/s1044-579x(02)00134-7
更新日期：2003-04-01 00:00:00
abstract：:There is sufficient evidence to suggest that tumor growth elicits specific immune responses, including CD8(+) and CD4(+) T cell responses that may delay tumor growth and could potentially be harnessed to eradicate cancer. Nevertheless the frequent outcome of cancer is lethality associated with uncontrolled growth and ...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2005.11.006
更新日期：2006-04-01 00:00:00
abstract：:Cancer depends on cell death. It can emerge when cell death is deficient, and it could be treated through cancer-cell-specific induction of cell death. However, our understanding of cell death is still incomplete. While a few classical animal models have helped greatly in this respect, more may be learnt from non-clas...
journal_title：Seminars in cancer biology
pub_type： 社论
doi：10.1016/j.semcancer.2006.11.001
更新日期：2007-04-01 00:00:00
abstract：:Inhibition of Ras signalling has been a goal almost since its central role in cell signalling and its deregulation in disease were discovered. Early attempts at inhibiting its post-translational modification using peptidomimetics were successful in cell culture but failed spectacularly in clinical trials, making indus...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2018.01.001
更新日期：2019-02-01 00:00:00
abstract：:Natural killer (NK) cells have important functions in the innate immunity to tumors. Recognition of tumor cells by NK cells is mediated by the interaction of activating and inhibitory NK cell receptors with ligands expressed on the tumor target. In addition, NK cell-target cell interactions require the engagement of a...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2006.07.002
更新日期：2006-10-01 00:00:00
abstract：:Nasopharyngeal carcinoma (NPC) is the human tumour showing the most consistent association with Epstein-Barr virus (EBV). The recent detection of EBV in in-situ NPC lesions has shed light on the sequence of events leading to the development of invasive NPC, and will be discussed in the context of what is known about E...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1006/scbi.1996.0023
更新日期：1996-08-01 00:00:00
abstract：:Disseminated tumor cells are present in many patients at diagnosis. At a time when the disseminated disease becomes prominent, patients have already been treated with many cycles of therapy to which their metastases were also exposed. These metastases have genetically evolved from primary tumors. Furthermore, their in...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2012.03.005
更新日期：2012-06-01 00:00:00
abstract：:Circular RNAs (circRNAs) are a class of single-stranded closed non-coding RNA molecules (ncRNAs), which are formed as a result of reverse splicing of mRNAs. Despite their relative abundance, an interest in understanding their regulatory importance is rather recent. High stability, abundance and evolutionary conservati...
journal_title：Seminars in cancer biology
pub_type： 杂志文章
doi：10.1016/j.semcancer.2020.12.026
更新日期：2021-01-09 00:00:00
abstract：:The major cause of death from cancer is due to metastases that are resistant to conventional therapies. Several reasons account for the failure to treat metastases. First, neoplasms are biologically heterogeneous and contain subpopulations of cells with different angiogenic, invasive, and metastatic properties. Second...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1006/scbi.2001.0416
更新日期：2002-04-01 00:00:00
abstract：:Interferons are important cytokines which regulate antiviral, cell growth, immune modulatory and anti-tumor functions. These pleiotropic effects of interferons are brought about by a large number of cellular proteins, the interferon-inducible proteins. Investigation of the biochemical and cellular activities of some o...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1006/scbi.2000.0312
更新日期：2000-04-01 00:00:00
abstract：:Cathepsin X is a cysteine carboxypeptidase, localized predominantly in immune cells, regulating their proliferation, maturation, migration and adhesion. It has recently been confirmed as a significant promoter of malignant progression. Its role in signal transduction was first implied through the interaction with inte...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2014.05.001
更新日期：2015-04-01 00:00:00
abstract：:In this paper, we provide an overview of targeted anticancer therapies with small molecule kinase inhibitors. First, we discuss why a single constitutively active kinase emanating from a variety of aberrant genetic alterations is capable of transforming a normal cell, leading it to acquire the hallmarks of a cancer ce...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2013.04.001
更新日期：2013-08-01 00:00:00
abstract：:The key molecule for normal B cells is the surface Ig (sIg) of the B-cell receptor, which influences cell behaviour, even after neoplastic transformation. During B-cell maturation, sIg accumulates somatic mutations in the Ig variable region (V) genes and tumours retain these patterns, thereby revealing the point of di...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2010.08.004
更新日期：2010-12-01 00:00:00
abstract：:People are continuously exposed exogenously to varying amounts of chemicals that have been shown to have carcinogenic or mutagenic properties in experimental systems. Exposure can occur exogenously when these agents are present in food, air or water, and also endogenously when they are products of metabolism or pathop...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2004.06.010
更新日期：2004-12-01 00:00:00
abstract：:Large-scale sequencing methodologies have helped us identify numerous genomic alterations and we have started to scratch the surface of many new targets for treatment of cancer and the associated predictive biomarkers. TRAIL (TNF-related apoptosis-inducing ligand) is a highly appreciated anti-cancer molecule because o...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2019.01.007
更新日期：2019-10-01 00:00:00
abstract：:P-element-induced wimpy testis (PIWI) interacting RNAs (piRNAs) are a class of small regulatory RNAs mechanistically similar to but much less studied than microRNAs and small interfering RNAs. Today the best understood function of piRNAs is transposon control in animal germ cells, which has earned them the name 'guard...
journal_title：Seminars in cancer biology
pub_type： 杂志文章
doi：10.1016/j.semcancer.2020.08.012
更新日期：2020-09-01 00:00:00
abstract：:Prostate specific antigen (PSA) is serine protease produced at high concentrations by normal and malignant prostatic epithelium. It is mainly secreted into seminal fluid, where it digests the gel forming after ejaculation. Only minor amounts of PSA leak out into circulation from the normal prostate, but the release of...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1006/scbi.1998.0086
更新日期：1999-04-01 00:00:00
abstract：:Cellular immediate-early genes are rapidly and transiently activated when cells are stimulated with many different growth factors. This review examines the function of a short immediate-early gene regulatory sequence, the Serum Response Element (SRE), that is sufficient for this transient transcriptional activation. T...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：
更新日期：1990-02-01 00:00:00
abstract：:Proliferating cells and tumor cells in particular express the pyruvate kinase isoenzyme type M2 (M2-PK). Within the tumor metabolome M2-PK regulates the proportions of glucose carbons that are channelled to synthetic processes (inactive dimeric form) or used for glycolytic energy production (highly active tetrameric f...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2005.04.009
更新日期：2005-08-01 00:00:00
abstract：:Cancer cells show various types of mutations and aberrant expression in genes involved in DNA repair responses. These alterations induce genome instability and promote carcinogenesis steps and cancer progression processes. These defects in DNA repair have also been considered as suitable targets for cancer therapies. ...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2019.02.005
更新日期：2019-10-01 00:00:00
abstract：:The development of vaccines for melanoma has been accelerated by the identification of melanoma-associated antigens, a better understanding of basic immunologic principles, and the ability to construct complex vectors for immunization. The location and context in which T-cell priming occurs significantly influences th...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2003.09.005
更新日期：2003-12-01 00:00:00
abstract：:The yeast Saccharomyces provides a powerful system for investigating the biological effects of ionizing radiation, and studies have identified double-strand breaks in DNA as probably of critical importance in determining lethality. These breaks are normally repaired by a recombinational mechanism, but in the absence o...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：
更新日期：1993-04-01 00:00:00
abstract：:Nutrigenomics effects have an important role in the manipulation of dietary components for human benefit, particularly in cancer prevention or treatment. The impact of dietary components, including phytochemicals, is largely studied by nutrigenomics, looking at the gene expression and molecular mechanisms interacting ...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2017.06.011
更新日期：2017-10-01 00:00:00
abstract：:Over the past few decades, understanding how tumor cells evade the immune system and their communication with their tumor microenvironment, has been the subject of intense investigation, with the aim of developing new cancer immunotherapies. The current therapies against cancer such as monoclonal antibodies against ch...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2019.07.012
更新日期：2020-05-01 00:00:00
abstract：:Altering energy metabolism to meet the uncontrolled proliferation and metastasis has emerged as one of the most significant hallmarks in tumors. However, the detailed molecular mechanisms and regulatory actions underlying have not been fully elucidated. As a family of NAD+ dependent protein modifying enzymes, sirtuins...
journal_title：Seminars in cancer biology
pub_type： 杂志文章,评审
doi：10.1016/j.semcancer.2018.11.003
更新日期：2019-08-01 00:00:00
