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Current Topics in Medicinal Chemistry

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https://www.readbyqxmd.com/read/29231145/learning-from-multiple-classifier-systems-perspectives-for-improving-decision-making-of-qsar-models-in-medicinal-chemistry
#1
Hai V Pham-The, Nguyen-Hai Nam, Doan-Viet Nga, Dang Thanh Hai, Karel Dieguez-Santana, Yovani Marrero-Poncee, Juan A Castillo-Garit, Gerardo M Casanola-Martin, Huong Le-Thi-Thu
Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chemistry and computational toxicology for many years. Today, as the amount of data on chemicals is increasing dramatically, QSAR methods have become pivotal for the purpose of handling the data, identifying a decision, and gathering useful information from data processing. The advances in this field have paved a way for numerous alternative approaches that require deep mathematics in order to enhance the learning capability of QSAR models...
December 11, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29231144/qsar-of-natural-sesquiterpene-lactones-as-inhibitors-of-myb-dependent-gene-expression
#2
Gloria Castellano, Lucia Redondo, Francisco Torrens
Protein c-Myb is a therapeutic target. Some sesquiterpene lactones suppress Myb-dependent gene expression, which results in a mechanism for their potential anti-cancer activity. Database ChEMBL is representative of lactones for physicochemical and physiochemical properties. Data presented for 31 natural lactones are discussed in terms of quantitative structure-activity relationships, which objective is to predict inhibitors of Myb-induced gene expression. Several constitutional descriptors are related to structure-activity...
December 11, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29231143/complex-network-study-of-the-immune-epitope-database-for-parasitic-organisms
#3
Severo Vazquez-Prieto, Esperanza Paniagua, Hugo Solana, Florencio M Ubeira
Complex network approach allows the representation and analysis of complex systems of interacting agents in an ordered and effective manner, increasing thus the probability of discovering significant properties of them. In the present study, we defined and built for the first time a complex network based on data obtained from Immune Epitope Database for parasitic organisms. We then considered the general topology, the node degree distribution, and the local structure (triadic census) of this network. In addition, we calculated 9 node centrality measures for observed network and reported a comparative study of the real network with three theoretical models to detect similarities or deviations from these ideal networks...
December 11, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29231142/crispr-cas-in-medicinal-chemistry-applications-and-regulatory-concerns
#4
Aliuska Duardo-Sanchez
A rapid search in scientific publication's databases shows how the use of CRISPR-Cas genome editions' technique has considerably expanded, and its growing importance, in modern molecular biology. Just in pub-med platform, the search of the term gives more than 3000 results. Specifically, in Drug Discovery, Medicinal Chemistry and Chemical Biology in general CRISPR method may have multiple applications. Some of these applications are: resistance-selection studies of antimalarial lead organic compounds; investigation of druggability; development of animal models for chemical compounds testing, etc...
December 11, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29231141/an-overview-on-the-importance-of-combining-complementary-analytical-platforms-in-metabolomic-research
#5
Alvaro Gonzalez-Dominguez, Enrique Duran-Guerrero, Angeles Fernandez-Recamales, Alfonso Maria Lechuga-Sancho, Ana Sayago, Monica Schwarz, Carmen Segundo, Raul Gonzalez-Dominguez
The analytical bias introduced by most of the commonly used techniques in metabolomics considerably hinders the simultaneous detection of all metabolites present in complex biological samples. In order to solve this limitation, the combination of complementary approaches is emerging in recent years as the most suitable strategy in order to maximize metabolite coverage. This review article presents a general overview of the most important analytical techniques usually employed in metabolomics: nuclear magnetic resonance, mass spectrometry and hybrid approaches...
December 11, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28982336/multi-target-metal-based-anticancer-agents
#6
Zhen-Feng Chen, Chris Orvig, Hong Liang
In order to obtain multi-targeting drugs with high safety and entirety efficacy, more and more medicinal chemists devoted arduous efforts to the development of multi-target drugs for the cancer treatment, because cancer is a kind of very complicate disease and connects with multifold pathogenic factors. In this review, we focused on the multi-targeting metal-based anticancer agents, in which platinum, ruthenium, rhodium, gold, silver, copper, cobalt, zinc, nickel complexes were included. Future directions for the development of multi-targeted metal-based anticancer agents were proposed...
October 4, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29197319/editorial-multi-target-drug-discovery-part-ii
#7
EDITORIAL
Jia-Nian Chen
No abstract text is available yet for this article.
November 20, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28914193/chalcone-derivatives-anti-inflammatory-potential-and-molecular-targets-perspectives
#8
Debarshi Kar Mahapatra, Sanjay Kumar Bharti, Vivek Asati
Chalcone or (E)-1,3-diphenyl-2-propene-1-one scaffold has gained considerable scientific interest in medicinal chemistry owing to its simple chemistry, ease in synthesizing a variety of derivatives and exhibiting a broad range of promising pharmacological activities by modulating several molecular targets. A number of natural and (semi-) synthetic chalcone derivatives have demonstrated admirable anti-inflammatory activity due to their inhibitory potential against various therapeutic targets like cyclooxygenase (COX), lipooxygenase (LOX), interleukins (IL), prostaglandins (PGs), nitric oxide synthase (NOS), leukotriene D4 (LTD4), nuclear factor-κB (NF-κB), intracellular cell adhesion molecule-1 (ICAM-1), vascular cell adhesion molecule-1 (VCAM-1), monocyte chemoattractant protein-1 (MCP-1) and TLR4/MD-2, etc...
September 14, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28816107/fishing-anti-inflammatories-from-known-drugs-in-silico-repurposing-design-synthesis-and-biological-evaluation-of-bisacodyl-analogues
#9
Maité Sylla-Iyarreta Veitía, Dany Siverio Mota, Vanessa Lerari, Marta Marín, Rosa M Giner, Liliana Vicet Muro, Yankier Rivero Guerra, Françoise Dumas, Clotilde Ferroud, Peter A M de Witte, Alexander D Crawford, Vicente J Arán, Yovani Marrero Ponce
Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-activity relationship (SAR) of an original class of anti-inflammatory agents based on a polyaromatic pharmacophore structurally related to bisacodyl (BSL) drug used in therapeutic as laxative. We describe the potential of TOMOCOMD-CARDD methods to find out new anti-inflammatory drug-like agents from a diverse series of compounds using the total and local atom based bilinear indices as molecular descriptors. The models obtained were validated by biological studies, identifying BSL as the first anti-inflammatory lead-like using in silico repurposing from commercially available drugs...
August 17, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28730959/chemometric-analysis-of-inter-and-intra-molecular-diversification-factors-by-a-machine-learning-simplex-approach-a-review-and-research-on-astragalus-saponins
#10
Abir Sarraj-Laabidi, Habib Messai, Asma Hammami-Semmar Hammami-Semmar, Nabil Semmar
Metabolisms represent highly organized systems characterized by strong regulations satisfying the mass conservation principle. This makes a whole chemical resource to be competitively shared between several ways at both intra-and inter-molecular scales. Whole resource sharing can be statistically associated with a constant sum-unit constraint which represents the basis of simplex mixture rule. In this work, a new simplex-based simulation approach was developed to learn scaffold information on metabolic processes controlling molecular diversity from a wide set of observed chemical structures...
July 19, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28730958/engineering-synergistically-active-and-bioavailable-cost-effective-medicines-for-neglected-tropical-diseases-the-role-of-excipients
#11
Dolores R Serrano, Aikaterini Lalatsa, M Auxiliadora Dea-Ayuela
Leishmaniasis is a neglected tropical disease responsible for the ninth largest disease burden in the world threatening 350 million people mostly in developing countries. The lack of efficacy, severe adverse effects, long duration, high cost and parenteral administration of the current therapies result in poor patient compliance and emergence of resistance. Leishmaniasis' unmet need for safer, affordable and more effective treatments is only partly addressed by today's global health product pipeline that focuses on products amenable to rapid clinical development, mainly by reformulating or repurposing existing drugs for new uses...
July 19, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28730957/design-preparation-and-characterization-of-modular-squalene-based-nanosystems-for-controlled-drug-release
#12
Jiao Feng, Sinda Lepetre-Mouelhi, Patrick Couvreur
This article reviews the innovative and original concept the "squalenoylation", a technology allowing the formulation of a wide range of drug molecules (both hydrophilic and lipophilic) as nanoparticles. The "squalenoylation" approach is based on the covalent linkage between the squalene, a natural and biocompatible lipid belonging to the terpenoid family, and a drug, in order to increase its pharmacological efficacy. Fundamentally, the dynamically folded conformation of squalene triggers the resulting squalene-drug bioconjugates to self-assemble as nanoparticles of 100-300 nm...
July 19, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28730956/review-on-bioorganometallic-chemistry-and-new-outcomes-in-the-synthesis-and-substitution-of-tetracarbonyl-pyrrolylimine-complexes-of-rhenium-with-organophosphorus-ligands
#13
Antoine Simonneau, Franck Le Bideau, Jean-Hugues Mirebeau, Jérôme Marrot, Gérard Jaouen
: After a short review dealing with bioorganometallic chemistry, the synthesis of tetracarbonyl (pyrrolylimine) complexes of rhenium bearing chirality on the pyrrolyl ligands was reported.The reactivity of these compounds towards the substitution of one carbonyl ligand with triphenyl phosphine, tricyclohexyl phosphine and trimethyl phosphite was studied. The rhenium becoming a stereogenic center in that transformation, the resulting tricarbonyl species were obtained as mixtures of diastereomers, with diastereomeric excesses varying from 8 to 84%, according to the reaction conditions and the relative steric hindrances of the pyrrolylimine and the organophosphorus ligands...
July 19, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28685693/multi-targeted-anticancer-agents
#14
Wei Zheng, Yao Zhao, Qun Luo, Yang Zhang, Kui Wu, Fuyi Wang
There is great demand for the development of novel anticancer drugs, due to the increasing morbidity and high mortality of cancer. To date, chemotherapy still plays a central role in the clinical treatment of cancer, but this role is being reduced by targeted therapies. Since cancer is a complicated and multiple genes involved disease, drugs that act at multiple targets can enhance efficacy and lower drug resistance, and are thought to be the future of novel anticancer drug development. In this paper, we discuss the recent development of "single molecule, multi-target" anticancer agents that combine two or more pharmacophores in a single molecule, including organic multi-targeted anticancer agents and metal based complexes such as platinum, ruthenium, iridium and rhodium complexes...
July 7, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28685689/arylurea-derivatives-a-class-of-potential-cancer-targeting-agents
#15
Jia-Nian Chen, De-Wen Wu, Ting Li, Kang-Jian Yang, Li Cheng, Zu-Ping Zhou, Shi-Ming Pu, Wan-Hua Lin
Arylurea derivatives, an important class of small molecules, have received considerable attention in recent years due to their wide range of biological applications. Various molecular targeted agents with arylurea scaffold as potential enzyme/receptor inhibitors were constructed with the successful development of sorafenib and regorafenib. This review focuses on those arylureas possessing anti-cancer activities from 2010 to date. According to their different mechanisms of action, these arylureas are divided into the following six categories: (1) Ras/Raf/MEK/ERK signaling pathway inhibitors; (2) tumor angiogenesis inhibitors, their targets include vascular endothelial growth factor receptors (VEGFRs), fibroblast growth factor receptors (FGFRs), platelet-derived growth factor receptors (PDGFRs), epidermal growth factor receptors (EGFRs), insulin-like growth factor 1 receptor (IGF-1R), Fms-like tyrosine kinase 3 (FLT3), c-Kit, MET, and Smoothened (Smo); (3) PI3K/AKT/mTOR signaling pathway inhibitors; (4) cell cycle inhibitors, their targets include checkpoint kinases (Chks), cyclin-dependent kinases (CDKs), Aurora, SUMO activating enzyme 1 (SUMO E1), tubulin, and DNA; (5) tumor differentiation, migration, and invasion inhibitors, their targets include matrix metalloproteinases (MMPs), LIM kinase (Limk), nicotinamide phosphoribosyltransferase (Nampt), and histone deacetylase (HDAC); (6) arylureas from the rational modification of natural products...
July 7, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28137234/mycobacterial-dna-replication-as-a-target-for-antituberculosis-drug-discovery
#16
REVIEW
Renata Płocinska, Malgorzata Korycka-Machala, Przemyslaw Plocinski, Jaroslaw Dziadek
BACKGROUND: Mycobacterium tuberculosis (M. tuberculosis), the causative agent of tuberculosis, is a leading infectious disease organism, causing millions of deaths each year. This serious pathogen has been greatly spread worldwide and recent years have observed an increase in the number of multi-drug resistant and totally drug resistant M. tuberculosis strains (WHO report, 2014). The danger of tuberculosis becoming an incurable disease has emphasized the need for the discovery of a new generation of antimicrobial agents...
June 16, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28137239/targeted-theranostics-against-solid-cancer-using-metal-bond-milk-protein-and-aptamers
#17
REVIEW
Suman Chaudhary, Rupinder Kaur Kanwar, Jagat Rakesh Kanwar
Targeted therapeutics is a new generation therapy that can increase the efficacy of chemotherapeutic drugs, by facilitating site-specific delivery with minimum off-target effects. Amongst the targeted therapy, nucleic-acid based aptamers are increasingly gaining interest due to their small size, long shelf-life and ease in synthesis. Further, lactoferrin, a milk protein belonging to the transferrin family is now an established multi-functional iron-binding protein. Its applicability as an immunomodulator, antimicrobial and an anti-cancer agent has made this protein highly valuable...
June 7, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28403796/riboswitches-as-potential-targets-for-the-development-of-anti-biofilm-drugs
#18
José A Reyes-Darias, Tino Krell
In nature, bacteria can exist as single motile cells or as sessile cellular community, known as microbial biofilms. Bacteria within biofilms are embedded in a self-produced extracellular matrix that makes them more resistant to antibiotic treatment and responses of the host immune system. Microbial biofilms are very important in medicine since they are associated with several human diseases such as dental caries, periodontitis, otitis media, infective endocarditis, infectious kidney stones, osteomyelitis or prostatitis...
April 7, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28056746/innovative-approaches-for-controlling-clinically-relevant-biofilms-current-trends-and-future-prospects
#19
Kristina Ivanova, Eva Ramon, Javier Hoyo, Tzanko Tzanov
Bacteria that colonize and form biofilms on living tissues and medical devices are a global healthcare concern. They cause life threatening infections and are associated with increased mortality and morbidity in the hospitals. Although antibiotics have been successfully applied for treatment of bacterial diseases, the adaptive and genetic changes of the microorganisms within the biofilms make them inherently resistant to all known antibacterial agents. Therefore, novel antimicrobial strategies that do not exert selective pressure on bacterial population and minimize the risk of resistance occurrence have been sought to prevent and treat biofilm related infections...
January 5, 2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28056745/exploiting-quorum-sensing-inhibition-for-the-control-of-pseudomonas-aeruginosa-and-acinetobacter-baumannii-biofilms
#20
Israel Castillo-Juarez, Luis Esaú López-Jácome, Gloria Soberón-Chávez, María Tomás, Jintae Lee, Paulina Castañeda-Tamez, Iván Ángelo Hernández-Bárragan, Martha Yumiko Cruz-Muñiz, Toshinari Maeda, Thomas K Wood, Rodolfo García-Contreras
Pseudomonas aeruginosa and Acinetobacter baumannii are two of the main bacteria responsible for nosocomial infections; both organisms are resistant to several classes of antibiotics making their infections very difficult to treat. Moreover, they possess a remarkable ability to form biofilms, which further enhances their antimicrobial resistance. Both organisms coordinate their formation of biofilms and their expression of virulence factors through quorum sensing, a system that regulates gene expression at high cell densities and that plays a key role in the establishment of bacterial infections...
January 5, 2017: Current Topics in Medicinal Chemistry
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