Abstract:
:Structure-based virtual screening makes explicit or implicit use of 3D target structure information to detect novel active compounds. Results of nearly 300 currently available original applications have been analyzed to characterize the state-of-the-art in this field. Compound selection from docking calculations is much influenced by subjective criteria. Although submicromolar compounds are identified, the majority of docking hits are only weakly potent. However, only a small percentage of docking hits can be reproduced by ligand-based methods. When docking calculations identify potent hits, they often originate from specialized compound sources (e.g., pharmaceutical compound decks or target-focused libraries) and also display a notable bias towards kinase targets. Structure-based virtual screening is the dominant approach to computational hit identification. Docking calculations frequently identify active compounds. Limited accuracy of compound scoring and ranking currently presents a major caveat of the approach that is often compensated for by chemical intuition and knowledge.
journal_name
Future Med Chemjournal_title
Future medicinal chemistryauthors
Ripphausen P,Stumpfe D,Bajorath Jdoi
10.4155/fmc.12.18subject
Has Abstractpub_date
2012-04-01 00:00:00pages
603-13issue
5eissn
1756-8919issn
1756-8927journal_volume
4pub_type
杂志文章abstract:BACKGROUND:Histone lysine demethylases (KDMs) are well-recognized targets in oncology drug discovery. They function at the post-translation level controlling chromatin conformation and gene transcription. KDM1A is a flavin adenine dinucleotide-dependent amine oxidase, overexpressed in several tumor types, including acu...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2017-0003
更新日期:2017-07-01 00:00:00
abstract::Aim: To synthesize novel antiproliferative agents. Results & methodology: A variety of 1,4-pentadien-3-one derivatives bearing quinoxaline scaffolds was designed and synthesized and their antiproliferative activities were evaluated. Notably, compounds N3 and N4 exhibited markedly greater antiproliferative activities a...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0371
更新日期:2020-08-01 00:00:00
abstract:BACKGROUND:The acquirement of resistance by microorganisms to the antimicrobial arsenal is a threat to public health. A recent WHO report estimated that 1.3 million HIV-negative people and 0.38 million HIV-positive people died from TB in 2009. Various forms of cancer account for a high percentage of deaths in both wome...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.12.57
更新日期:2012-06-01 00:00:00
abstract::Aim: Histone deacetylases (HDACs) are one of the validated targets for cancer treatments. In our previous work, we designed a series of bis-substituted aromatic amide HDAC inhibitors (HDACis), among which compounds 7 and 8 showed promising anticancer effects. However, the low solubilities prevented their subsequent ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0343
更新日期:2020-04-01 00:00:00
abstract:BACKGROUND:The F508del mutation impairs the trafficking of CFTR from endoplasmic reticulum to plasma membrane and is responsible of a severe form of cystic fibrosis. Trafficking can be improved by small organic molecules called 'correctors'. MATERIALS & METHODS:By different synthetic ways, we prepared 4-chloroanisole ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.14.118
更新日期:2014-01-01 00:00:00
abstract::Endogenous nucleotides have widespread actions in the cardiovascular system, but it is only recently that the P2X and P2Y receptor subtypes, at which they act, have been identified and subtype-selective agonists and antagonists developed. These advances have greatly increased our understanding of the physiological and...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.13.6
更新日期:2013-03-01 00:00:00
abstract::Radiation-induced lung injury (RILI) is a common complication in cancer patients receiving local thoracic radiation and bone marrow transplantation conditioning. It is divided into early-stage radiation pneumonitis and advanced radiation fibrosis of the lung. This severely hampers the quality of life and survival of c...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0162
更新日期:2020-12-01 00:00:00
abstract::In comparison with other virus infections, such as HIV, HBV, HCV, influenza and herpes virus, dengue virus infections have received relatively little attention from a (chemo)therapeutic viewpoint, despite their global incidence (2.5 billion people estimated to be at risk) and absence of an effective prophylactic measu...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.10.15
更新日期:2010-04-01 00:00:00
abstract::An accelerated rate of natural-product discovery is critical for the future of ion channel pharmacology. For the full potential of natural products to be realized, an interdisciplinary initiative is required that combines chemical ecology and ion channel physiology. A prime source of future drug leads targeted to ion ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.31
更新日期:2010-05-01 00:00:00
abstract:BACKGROUND:Due to the complex etiology of neurodegenerative diseases, there is growing interest in multitarget drugs. In this study we synthesized and evaluated a new series of compounds, with benzo[f]coumarin structure, as potential inhibitors of MAO-A, MAO-B, AChE and BuChE. RESULTS:In vitro studies show that most o...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.14.9
更新日期:2014-03-01 00:00:00
abstract::The cystic fibrosis transmembrane conductance regulator (CFTR) is a cAMP-regulated chloride channel localized primarily at the apical surfaces of epithelial cells lining airway, gut and exocrine glands, where it is responsible for transepithelial salt and water transport. Several human diseases are associated with an ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.12.1
更新日期:2012-03-01 00:00:00
abstract::The compound class of 3-carboranyl thymidine analogues (3CTAs) are boron delivery agents for boron neutron capture therapy (BNCT), a binary treatment modality for cancer. Presumably, these compounds accumulate selectively in tumor cells via intracellular trapping, which is mediated by hTK1. Favorable in vivo biodistri...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.13.31
更新日期:2013-04-01 00:00:00
abstract::Background: Andrographolide and its benzylidene derivatives, SRJ09 and SRJ23, potentially bind oncogenic K-Ras to exert anticancer activity. Their molecular interactions with K-Ras oncoproteins that lead to effective biological activity are of major interest. Methods & results:In silico docking and molecular dynamics ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2020-0104
更新日期:2020-09-01 00:00:00
abstract::An α-carbonic anhydrases (CAs, EC 4.2.1.1) was recently discovered, cloned and characterized in the genome of the protozoan parasite Trypanosoma cruzi, the causative agent of Chagas disease, a neglected but widespread tropical disease. Inhibition of this α-CAs (TcCA) with anions, sulfonamides, sulfamates, thiols and h...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.15.185
更新日期:2016-01-01 00:00:00
abstract::Aim: Cysteine proteases are important molecular targets involved in the replication, virulence and survival of parasitic organisms, including Trypanosoma and Leishmania species. Methodology & results: Analogs of the 7-chloro-N-[3-(morpholin-4-yl)propyl]quinolin-4-amine were synthesized and their inhibitory activity ag...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0201
更新日期:2020-04-01 00:00:00
abstract:AIM:Triterpenes are natural compounds, whose wide biological activity predestines them for application as promising new chemotherapeutics. In this paper, we report the results of our investigations into the substitution of oleanolic acid with aromatic and nitroaromatic moieties acting as bioreducing agents. RESULTS:Th...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2017-0154
更新日期:2018-03-01 00:00:00
abstract::Diabetes mellitus is an increasing public health problem in the world. Type 2 diabetes is the most common type of diabetes whose complications contribute to its high death rate. It seriously impacts healthcare systems and patients' quality of life. Therefore, effective measures and new treatment strategies are needed ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2017-0235
更新日期:2018-05-01 00:00:00
abstract::Pseudomonas aeruginosa is a leading cause of hospital-acquired infections and is resistant to most antibiotics. With therapeutic options against P. aeruginosa dwindling, and the lack of new antibiotics in advanced developmental stages, strategies for preserving the effectiveness of current antibiotics are urgently req...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2016-0017
更新日期:2016-06-01 00:00:00
abstract::Mammalian target of rapamycin (mTOR) belongs to the atypical kinase family of phosphatidylinositol-3-kinase-related kinase and function as a master regulators of the switch between catabolic and anabolic metabolism. In the last decade mTOR has emerged as a therapeutic target for various diseases such as cancer, inflam...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.233
更新日期:2010-10-01 00:00:00
abstract::During the current decade, data on the post-translational hydroxylation of specific amino acid residues of some ribosomal proteins and translation factors in both eukaryotes and eubacteria have accumulated. The reaction is catalyzed by dedicated oxygenases (so-called ribosomal oxygenases), whose action is impaired und...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2018-0317
更新日期:2019-02-25 00:00:00
abstract::At present, the polysaccharide antitumor research is focused on how to further improve the antitumor activity of polysaccharides. The structural modification of polysaccharides can enhance their antitumor activity to a certain extent. The antitumor mechanisms of polysaccharide derivatives mainly contain the inducing a...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2017-0132
更新日期:2017-10-01 00:00:00
abstract::Despite the wealth of information available for the reverse transcriptase (RT)-associated ribonuclease H (RNaseH) domain of lentiviruses, gammaretroviruses and long terminal repeat containing retrotransposons, exploiting this information in the form of an RNaseH inhibitor with high specificity and low cellular toxicit...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.13.178
更新日期:2013-12-01 00:00:00
abstract::Mammalian carbonic anhydrases (CAs; EC 4.2.1.1) of which 16 isoforms are known, are involved in important physiological functions. Their inhibition is exploited pharmacologically for the treatment of many diseases (glaucoma, edema, epilepsy, obesity, hypoxic tumors, neuropathic pain, etc.) but the activators were less...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2017-0223
更新日期:2018-03-01 00:00:00
abstract::Camellia oleifera Abel is a member of Camellia, and its seeds are used to extract Camellia oil, which is generally used as cooking oil in the south of China. Camellia oil consists of unsaturated fatty acids, tea polyphenol, squalene, saponin, carrot element and vitamins, etc. The seed remains after oil extraction of C...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2017-0109
更新日期:2017-11-01 00:00:00
abstract::Antibiotic drug discovery has been an essential field of research since the early 1900s, but the threat from infectious bacteria has only increased over the decades because of the emergence of widespread multidrug resistance. In this review, we discuss the recent advances in natural product, computational and medicina...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2020-0247
更新日期:2020-11-01 00:00:00
abstract::Anthraquinones exhibit a unique anticancer activity. Since their discovery, medicinal chemists have made several structural modifications, resulting in the design and synthesis of a large number of novel anthraquinone compounds with different biological activities. In general, anthraquinone compounds have been conside...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0322
更新日期:2020-04-01 00:00:00
abstract::Every organism is in contact with numerous small molecules (<1000 Da). Chemicals may cause or trigger adverse health effects, including diseases of the immune system. They may also be exploited as drugs. In this review, we look at the interaction between small molecules and the immune system. We discuss the hapten and...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.09.125
更新日期:2009-12-01 00:00:00
abstract::Chi-Chao Chan, an American board certified ophthalmologist, is the Chief of Immunopathology Section, Laboratory of Immunology and the Head of Histology Core at the National Eye Institute at National Institutes of Health (USA). In 1967, Dr Chan graduated from Chungzhan Medical College in Guangzhou, China and then earne...
journal_title:Future medicinal chemistry
pub_type: 历史文章,面试
doi:10.4155/fmc.12.171
更新日期:2012-11-01 00:00:00
abstract::The DNA repair protein, O6-methylguanine DNA methyltransferase (MGMT), can confer resistance to guanine O6-alkylating agents. Therefore, inhibition of resistant MGMT protein is a practical approach to increase the anticancer effects of such alkylating agents. Numerous small molecule inhibitors were synthesized and exh...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2018-0069
更新日期:2018-08-01 00:00:00
abstract::The pharmaceutical industry is facing numerous, well-documented challenges - from the effects of patent expirations to high attrition rates in the drug-development pipeline. Future Medicinal Chemistry has invited a group of leaders from academia and industry to express their views on where the industry is heading and ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.11.145
更新日期:2011-11-01 00:00:00