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Current Topics in Medicinal Chemistry

Ricardo Imbroisi Filho, Daniel T G Gonzaga, Thaina M Demaria, Joao G B Leandro, Dora C S Costa, Vitor F Ferreira, Mauro Sola-Penna, Fernando de C da Silva, Patricia Zancan
BACKGROUND: Cancer is a major cause of death worldwide, despite the many different drugs available to treat the disease. This high mortality rate is largely due to the complexity of the disease, which results from several genetic and epigenetic changes. Therefore, researchers are constantly searching for novel drugs that can target different and multiple aspects of cancer. RESULTS: After a screening, we selected one novel molecule, out of ninety-four triazole derivatives, that strongly affects viability and proliferation of the human breast cancer cell line MCF-7, with minimal effects on non-cancer cells...
September 16, 2018: Current Topics in Medicinal Chemistry
Kashmiri Lal, Lokesh Kumar, Ashwani Kumar
BACKGROUND: Oxazoles and 1,2,3-triazoles are among the extensively studied heterocycles in medicinal chemistry. Both of these moieties are reported to possess a broad spectrum of biological activity including antimicrobial activity. OBJECTIVE: The objective of the current work is the designing, synthesis and antimicrobial evaluation of some new oxazolone-1,2,3-triazole hybrids. METHODS: The designed oxazolone-1,2,3-triazole hybrids were synthesized using copper(I)-catalyzed azide alkyne cycloaddition...
September 12, 2018: Current Topics in Medicinal Chemistry
Dong Dong, Zhijian Xu, Wu Zhong, Shaoliang Peng
Molecular docking, as one of widely used virtual screening methods, aims to predict the binding-conformations of small molecule ligands to the appropriate target binding site. Because of the computational complexity and the arrival of the big data era, molecular docking request high-performance computing (HPC) to improve its performance and accuracy. We discuss, in detail, the advances in accelerating molecular docking software in parallel based on the different common HPC platforms respectively. Not only the existing suitable programs have been optimized and ported to HPC platforms, but also many novel parallel algorithms have been designed and implemented...
August 21, 2018: Current Topics in Medicinal Chemistry
F Esra Onen Bayram, Rengin Reis, Baris Tuncer, Hande Sipahi
Growing evidence links inflammation to depression and the combination of anti-inflammatory drugs with antidepressant to treat depressive symptoms is currently suggested. There is only few studies concerning the molecular mechanism underlying this comorbidity and many of them point out the importance of the tryptophan pathway. There is yet no data that analyzes the structural similarity of the molecules used for the treatment of these comorbid diseases. This review aimed first to classify current antidepressant drugs and non-steroidal anti-inflammatory drugs (NSAIDs) according to their structure...
August 21, 2018: Current Topics in Medicinal Chemistry
Luana da S M Forezi, Mariana F C Cardoso, Daniel T G Gonzaga, Fernando de C da Silva, Vitor F Ferreira
Heterocyclic rings having nitrogen atoms are the molecular fragments most used in drug design by using the tools of medicinal chemistry. The 1,2,4-triazole rings are part of an extensive family of drugs that are in use in the pharmaceutical market. More recently 1,2,3-triazole rings have begun to arouse great interest of scientists and therefore, many researches have been developed seeking the synthesis of new substances and their possible biological activities. A number of articles have been published by us and others highlighting the synthetic and biological aspects of 1,2,3-triazoles...
August 21, 2018: Current Topics in Medicinal Chemistry
Jessica R Branco, Vanessa G Oliveira, Amanda M Esteves, Ingrid C Chipoline, Miriam F O Lima, Fernanda C S Boechat, Fernando C da Silva, Vitor F Ferreira, Mauro Sola-Penna, Maria C B V de Souza, Patricia Zancan
BACKGROUND: Breast cancer is a major cause of death among women worldwide. Treatment for breast cancer involves the surgical removal of cancer tissue, followed by chemotherapy. Although the treatment is efficient, especially when the cancer is detected early, recurrence is common and is often resistant to the previous treatment. Therefore, a constant search for efficient and novel drugs for the treatment of breast cancer is mandatory. Recently, triazole derivatives have shown promising effects against different types of cancer, revealing these molecules as putative anticancer drugs...
August 21, 2018: Current Topics in Medicinal Chemistry
Juan M Ruso, Natalia Hassan
Biomacromolecules structures and their interaction between different systems have been extensively studied in the last years, nevertheless in the medicines context it has not been studied deeply. For this reason, the interest to investigate the behavior of different biomacromolecules such us proteins, organelles, phospholipids, etc. with soft materials have opened new research lines. Computational and experimental methodologies have tried to answer different questions that have been difficult to solve, due to the complexity of the phenomenon, as an example, competition between biomacromolecules and soft materials for a specific organ...
August 16, 2018: Current Topics in Medicinal Chemistry
Piyush Agrawal, Pawan Kumar Raghav, Sherry Bhalla, Neelam Sharma, Gajendra P S Raghava
One of the fundamental challenges in designing drug molecule against a disease target or protein is to predict binding affinity between target and drug or small molecule. In this review, our focus will be on advancement in the field of protein-small molecule interaction. This review has been divided into four major sections. In the first section, we will cover software developed for protein structure prediction. This will include prediction of binding pockets and post-translation modifications in proteins. In the second section, we will discuss software packages developed for predicting small-molecule interacting residues in a protein...
August 16, 2018: Current Topics in Medicinal Chemistry
J Campanini-Salinas, J Andrades-Lagos, J Mella-Raipan, D Vasquez-Velasquez
Bacterial resistance is a growing problem worldwide and is estimated that deaths by infectious diseases associated with resistant pathogens will generate 10 million deaths per year in 2050. This problem becomes more serious due to the low level of research and development of new drugs, which has fallen drastically in the last 40 years. For example, in the last decade of a total of 293 new drugs approved by FDA, only 9 corresponded to antimicrobial drugs and none constituted a new structural class. The majority of the molecules in the clinical phase II or III, coming from modifications of drugs in clinical use, this strategy make easier the bacterial susceptibility to generate resistance through the mechanisms expressed for their drug predecessors...
August 16, 2018: Current Topics in Medicinal Chemistry
Xing Wang, Ke Song, Li Li, Lijiang Chen
Over the past ten years, the number of three-dimensional protein structures identified by advanced science and technology increases, and the gene information becomes more available than ever before as well. The development of computing science becomes another driving force which makes it possible to use computational methods effectively in various phases of the drug design and research. Now Structure-based drug design (SBDD) tools are widely used to help researchers to predict the position of small molecules within a three-dimensional representation of the protein structure and estimate the affinity of ligands to target protein with considerable accuracy and efficiency...
August 13, 2018: Current Topics in Medicinal Chemistry
Tong Hao, Qian Wang, Lingxuan Zhao, Dan Wu, Edwin Wang, Jinsheng Sun
Molecular networks represent the interactions and relations of genes/proteins, and also encode molecular mechanisms of biological processes, development and diseases. Among the molecular networks, protein-protein interaction networks (PINs) have become effective platforms for uncovering the molecular mechanisms of diseases and drug discovery. PINs have been constructed for various organisms and utilized to solve many biological problems. In human, most proteins present their complex functions by interactions with other proteins, and the sum of these interactions represents the human protein interactome...
August 13, 2018: Current Topics in Medicinal Chemistry
Gabriel Humberto Gomez-Rodriguez, Marco Antonio Lopez-Mata, Edith Valbuena-Gregorio, Ramon Gertrudis Valdez Melchor, Julio Cesar Campos-Garcia, Norma Patricia Silva-Beltran, Luis Quihui-Cota, Saul Ruiz-Cruz, Josue Juarez
Recently, pectin (PEC) and Aloe-gel (AG) have received great attention for their use in the encapsulation of hydrophobic bioactive compounds such as carvacrol (CAR). The aim of this study is to assess the physical, chemical and biological properties of a novel PEC/AG film and evaluate its capability to entrap CAR into microencapsulates. For this purpose, the casting method was used to prepare the PEC/AG membranes (70:30 % w/w). The CAR-loaded PEC/AG film were prepared adding different proportions of CAR (0...
August 10, 2018: Current Topics in Medicinal Chemistry
Ramon Rial, J F Armando Soltero, Pedro V Verdes, Zhen Liu, Juan M Ruso
Tissue engineering provides solutions that require medicine to restore damaged tissues or even complete organs. This discipline combines biologically active scaffolds, cells and molecules; being the addition of nanoparticles into the scaffolds one of the techniques that is attracting more interest these days. In this work, Hydroxyapatite nanorods (HA) were added to the network of Gelatin hydrogel (GE), and the particular properties resulting from their interaction were studied. Specifically, viscoelastic properties were characterized as a function of gel and nanoparticle concentration, varying ratios and temperatures...
August 10, 2018: Current Topics in Medicinal Chemistry
Carolina Anazco, Armando Rojas, Ileana Gonzalez, Maite A Castro, Paz Robert, Felipe Oyarzun-Ampuero
Collagen, the most abundant component in mammalian tissues, has a crucial impact at skin level. Both promotion and maintenance of cross-linked collagen at the skin, are critical to sustain the functionality and appearance of that tissue. Lysyl oxidases, also known as LOX enzymes, are the major collagen cross-linking enzymes and playing a pivotal role in homeostasis. This minireview summarizes evidence that describes an amino oxidase-like activity, which could be attributed to polyphenols, or where polyphenols could be required...
August 10, 2018: Current Topics in Medicinal Chemistry
David Encinas-Basurto, Josue Juarez, Miguel A Valdez, Maria G Burboa, Silvia Barbosa, Pablo Taboada
In this study, allyl-isothiocyanate (AITC)-loaded polylactic-co-glycolic acid (PLGA) nanoparticles (NPs) were prepared for targeting epithelial squamous carcinoma cells using a specific antibody targeting the epidermal growth factor (EGF) receptor overexpressed on the cell membranes. AITC-loaded PLGA NPs showed more effective anticancer properties compared with free AITC, and their cytotoxicity was even more pronounced when the anti-EGFR antibody was covalently attached to the NPs surface. This targeting ability was additionally tested by co-culturing cervical HeLa cells, with very few EGFR on the membranes, and epithelial squamous carcinoma A431 cells, which largely overexpressed EFGR, being observed the specific localization of the antibody-functionalized AITC-loaded PLGA NPs solely in the latter types of cells, whereas non-functionalized NPs were distributed randomly in both cell types in much lesser extents...
August 10, 2018: Current Topics in Medicinal Chemistry
Noe Escareno, Antonio Topete, Pablo Taboada, Adrian Daneri-Navarro
The use of colloidal particles as drug delivery carriers holds a great promise in terms of improvement of traditional treatment and diagnosis of human diseases. Nano- and microsized particles of different composition including organic and inorganic materials can be fabricated with a great control over size, shape and surface properties. Nevertheless, only some few formulations have surpassed the benchtop and reached the bedside. The principal obstacle of colloidal drug delivery systems is their poor accumulation in target tissues, organs and cells, mainly by the efficient sequestration and elimination by the mononuclear phagocytic system...
August 10, 2018: Current Topics in Medicinal Chemistry
Sonia Arrasate, Aliuska Duardo-Sanchez
Machine Learning (ML) models are very useful to predict physicochemical properties of small organic molecules, proteins, proteomes, and complex systems. These methods may be useful to reduce the cost of research in terms of materials resources, time, and laboratory animal sacrifice. Recently different authors have reported Perturbation Theory (PT) methods combined with ML to obtain PTML (PT + ML) models. They have applied PTML models to the study of different biological systems and in technology as well. Here we present one state-of-art review about the different applications of PTML models in Organic Synthesis, Medicinal Chemistry, Protein Research, and Technology...
August 10, 2018: Current Topics in Medicinal Chemistry
Subha Mahadevi Alladi
The Tuberculosis continues to remain as one of the leading causes of death worldwide, in spite of significant progress being made in the last twenty years through increased compliance to treatment. The current review gives an overview of the recent efforts made in the endeavor to identify novel inhibitors and promising drug targets for Mycobacterium tuberculosis with structure and ligand-based approaches along with bioinformatics studies following complete sequencing of its genome. A large number of these studies target biomolecules in metabolic pathways that are vital for the survival of the microorganism...
August 6, 2018: Current Topics in Medicinal Chemistry
Sreyashi Majumdar, Abhirupa Ghosh, Sudipto Saha
Asthma is a complex, heterogeneous, airway inflammatory disorder broadly classified into atopic (IgE mediated) and non-atopic asthma. Monoclonal antibodies (MAbs) and small chemical protein-protein interaction modulators (PPIMs) were targeted against interleukins (ILs), which play critical role in asthma. Many MAbs were targeted against ILs and IgE. Anti IgE MAb (Omalizumab) and Anti IL-5 MAbs (Mepolizumab, Reslizumab) have only been approved by FDA. Most of the MAbs including Tracolizumab, Lebrikizumab, Anrukinzumab (Anti IL-13 MAb), Brodalumab (Anti IL-17 MAb) are in different phases of clinical trials...
July 31, 2018: Current Topics in Medicinal Chemistry
Juan F Morales, Lucas N Alberca, Sara Chuguransky, Mauricio E Di Ianni, Alan Talevi, Maria E Ruiz
Much interest has been paid in the last decade on molecular predictors of promiscuity, including molecular weight, log P, molecular complexity, acidity constant and molecular topology, with correlations between promiscuity and those descriptors seemingly being context-dependent. It has been observed that certain therapeutic categories (e.g. mood disorders therapies) display a tendency to include multi-target agents (i.e. selective non-selectivity). Numerous QSAR models based on topological descriptors suggest that the topology of a given drug could be used to infer its therapeutic applications...
July 31, 2018: Current Topics in Medicinal Chemistry
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