A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations.

abstract：:The majority of functionally important biological processes are regulated by allosteric communication within individual proteins and across protein complexes. The proteins controlling these communication networks respond to changes in the cellular environment by switching between different conformational states. Targe...

journal_title：Current topics in medicinal chemistry

authors： Persico M,Di Dato A,Orteca N,Fattorusso C,Novellino E,Andreoli M,Ferlini C

更新日期：2015-01-01 00:00:00

abstract：:Non-steroidal anti-inflammatory drugs (NSAIDs) are widely used drugs but their use is hampered by gastrointestinal side effects. Cyclo-oxygenase Inhibitor Nitric Oxide Donors (CINODs) are a new class of anti-inflammatory and analgesic drugs generated by adding a nitric oxide generating moiety to the parent NSAID via a...

journal_title：Current topics in medicinal chemistry

authors： Stefano F,Distrutti E

更新日期：2007-01-01 00:00:00

abstract：:In this paper we provide an overview of the status of various colchicine derivatives in preclinical development with special focus on their anti-cancer activity. We discuss several groups of compounds that have been designed to differentially bind with specific affinities for tubulin β isotypes, especially in regard t...

journal_title：Current topics in medicinal chemistry

authors： Johnson L,Goping IS,Rieger A,Mane JY,Huzil T,Banerjee A,Luduena R,Hassani B,Winter P,Tuszynski JA

更新日期：2017-01-01 00:00:00

abstract：:Identifying drug binding sites and elucidating drug action mechanisms are important components in a drug discovery process. In this review, we briefly compared three different approaches (sequence- based methods, structure-based methods and probe-based molecular dynamics (MD) methods) to identifying drug binding sites...

journal_title：Current topics in medicinal chemistry

authors： Wang Y,Lupala CS,Liu H,Lin X

更新日期：2018-01-01 00:00:00

abstract：BACKGROUND:Polyphenols are organic compounds widely found in plants and possess many diverse biological activities. In the current study, eleven polyphenolic compounds [rutin (1), trans-ferulic acid (2), epigallaocatechin gallate (3), fumaric acid (4), chlorogenic acid (5), gallic acid (6), trans-resveratrol (7), propy...

journal_title：Current topics in medicinal chemistry

authors： Rauf A,Orhan IE,Ertas A,Temel H,Hadda TB,Saleem M,Raza M,Khan H

更新日期：2017-01-01 00:00:00

abstract：:The low affinity A(2B) adenosine receptor, like any other adenosine receptor subtype, belongs to the super-family of seven transmembrane domain protein-coupled receptors (7TMs GPCR) and is classified by the GPCR database in the family of rhodopsin like receptors (Class A of GPCR). It has been cloned from various speci...

journal_title：Current topics in medicinal chemistry

authors： Volpini R,Costanzi S,Vittori S,Cristalli G,Klotz KN

更新日期：2003-01-01 00:00:00

abstract：:Two general aspects which need to be considered for the successful application of dendrimers for biomedical purposes are their availability at an acceptable cost and their suitability as regards their pharmacodynamic and pharmacokinetic properties. These two aspects are covered in this review. In the first part, synth...

journal_title：Current topics in medicinal chemistry

authors： Villalonga-Barber C,Micha-Screttas M,Steele BR,Georgopoulos A,Demetzos C

更新日期：2008-01-01 00:00:00

abstract：:Trichomoniasis, one of the most common non-viral sexually transmitted infections worldwide, is caused by the parasite Trichomonas vaginalis. The pathogen colonizes the human urogenital tract, and the infection is associated with complications such as adverse pregnancy outcomes, cervical cancer, and an increase in HIV ...

journal_title：Current topics in medicinal chemistry

authors： Ferla M,Tasca T

更新日期：2021-01-01 00:00:00

abstract：:Iron chelators may be of value as therapeutic agents in the treatment of cancer. They may act by depleting iron, a necessary nutrient, and limiting tumor growth. Alternatively or additionally, they may form redox-active metal complexes that cause oxidative stress via production of reactive oxygen species, damaging cri...

journal_title：Current topics in medicinal chemistry

authors： Buss JL,Greene BT,Turner J,Torti FM,Torti SV

更新日期：2004-01-01 00:00:00

abstract：:Modulation of the androgen receptor has the potential to be an effective treatment for hypogonadism, andropause, and associated conditions such as sarcopenia, osteoporosis, benign prostatic hyperplasia, and sexual dysfunction. Side effects associated with classical anabolic steroid treatments have driven the quest for...

journal_title：Current topics in medicinal chemistry

authors： Cadilla R,Turnbull P

更新日期：2006-01-01 00:00:00

abstract：BACKGROUND:The impact of fungal infections on human health has increased considerably within a past few decades. Although drugs with antifungal properties are available, but they are less effective and are associated with side effects. OBJECTIVE AND METHOD:To screen the bacterial isolates from Sesamum indicum and to i...

journal_title：Current topics in medicinal chemistry

authors： Chaudhary R,Balhara M,Jangir D,Dangi M,Dangi M,Khatri S,Chhillar AK

更新日期：2018-01-01 00:00:00

abstract：:Cells rely on several transition metals to regulate a wide range of metabolic and signaling functions. The diversity and efficiency of their physiological functions are derived from atomic properties that are specific to transition metals, most notably an incomplete inner valence subshell. These properties impart upon...

journal_title：Current topics in medicinal chemistry

authors： Hamai D,Bondy SC,Becaria A,Campbell A

更新日期：2001-12-01 00:00:00

abstract：:In 2010, the National Institutes of Health (NIH) established the Therapeutics for Rare and Neglected Diseases (TRND) program within the National Center for Advancing Translational Sciences (NCATS), which was created to stimulate drug discovery and development for rare and neglected tropical diseases through a collabor...

journal_title：Current topics in medicinal chemistry

authors： Ottinger EA,Kao ML,Carrillo-Carrasco N,Yanjanin N,Shankar RK,Janssen M,Brewster M,Scott I,Xu X,Cradock J,Terse P,Dehdashti SJ,Marugan J,Zheng W,Portilla L,Hubbs A,Pavan WJ,Heiss J,Vite CH,Walkley SU,Ory DS,Silbe

更新日期：2014-01-01 00:00:00

abstract：:Since the advent of high-throughput DNA sequencing technologies, the ever-increasing rate at which genomes have been published has generated new challenges notably at the level of genome annotation. Even if gene predictors and annotation softwares are more and more efficient, the ultimate validation is still in the ob...

journal_title：Current topics in medicinal chemistry

authors： Hernandez C,Waridel P,Quadroni M

更新日期：2014-01-01 00:00:00

abstract：:Cancer cells alter their metabolism to support the uninterrupted supply of biosynthetic molecules required for continuous proliferation. Glucose metabolism is frequently reprogrammed in several tumors in addition to fatty acid, amino acid and glutamine metabolism. Pyruvate Dehydrogenase Kinase (PDK) is a gatekeeper en...

journal_title：Current topics in medicinal chemistry

authors： Sradhanjali S,Reddy MM

更新日期：2018-01-01 00:00:00

abstract：:Cancer is a multifactorial disease including interactions of complex genetic and environmental factors. Clinical efficacy of anticancer chemotherapies is hampered by various factors including multidrug resistance (MDR). There is a strong need to discover more potent novel cancer drugs to kill cancer cells selectively....

journal_title：Current topics in medicinal chemistry

authors： Kucuksayan E,Ozben T

更新日期：2017-01-01 00:00:00

abstract：:Rhodiola as one of traditional medicines has been used for clinical treatments due to its strong antioxidant properties. Phytochemical analysis revealed the presence of flavonoids, phenylpropanoids, phenylethanol/benzyl alcohol derivatives, cyanogenic glycosides and terpenoids. The bioactive compounds had been demonst...

journal_title：Current topics in medicinal chemistry

authors： Li Y,Wu J,Shi R,Li N,Xu Z,Sun M

更新日期：2017-01-01 00:00:00

abstract：:Numerical characterization of molecular structure is a first step in many computational analysis of chemical structure data. These numerical representations, termed descriptors, come in many forms, ranging from simple atom counts and invariants of the molecular graph to distribution of properties, such as charge, acro...

journal_title：Current topics in medicinal chemistry

authors： Guha R,Willighagen E

更新日期：2012-01-01 00:00:00

abstract：:Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG safety testing is a mandatory FDArequired procedure, there is a considerable interest for developing predictive computational tools to...

journal_title：Current topics in medicinal chemistry

authors： Braga RC,Alves VM,Silva MF,Muratov E,Fourches D,Tropsha A,Andrade CH

更新日期：2014-01-01 00:00:00

abstract：:The first proteolytic step in the processing of amyloid precursor protein (APP) to amyloid-beta (Abeta) in the brain is performed by beta-site APP cleaving enzyme (BACE1). This enzyme is a membrane bound aspartic protease with high homology of the catalytic domain to renin and pepsin and of yet unknown physiologic fun...

journal_title：Current topics in medicinal chemistry

authors： Roggo S

更新日期：2002-04-01 00:00:00

abstract：:The vesicular acetylcholine transporter (VAChT) is a glycoprotein responsible for the accumulation of acetylcholine into pre-synaptic vesicules of cholinergic neurons. Cholinergic innervation has been shown to be decreased at the earlier stages of Alzheimer's disease (AD). Thus, the expression of VAChT has been correl...

journal_title：Current topics in medicinal chemistry

authors： Giboureau N,Som IM,Boucher-Arnold A,Guilloteau D,Kassiou M

更新日期：2010-01-01 00:00:00

abstract：:Aptamers- short nucleic acid or peptide ligands- attracted considerable attention across various disciplines as target specific therapeutic, delivery vehicle and diagnostic tools. The applicability of aptamers - often termed as 'chemical antibodies' - continues to grow and possess certain edge over the antibody counte...

journal_title：Current topics in medicinal chemistry

authors： Veedu RN

更新日期：2015-01-01 00:00:00

abstract：:Kynurenic acid (KYNA), one of the metabolites belonging to the kynurenine pathway, has been described as an important neuroprotective compound, its unbalancing being associated with several pathological conditions. In human brain, the majority of KYNA production is sustained by kynurenine aminotransferase II (KAT II)....

journal_title：Current topics in medicinal chemistry

authors： Casazza V,Rossi F,Rizzi M

更新日期：2011-01-01 00:00:00

abstract：:Characteristic symptoms of schizophrenia and bipolar disorders have been described and classified about a century ago. Each of these disorders may cause considerable impairment reflecting substantial alterations in cognition, perception, and mood. Though both disease concepts are well established, psychopharmacologica...

journal_title：Current topics in medicinal chemistry

authors： Bumb JM,Enning F,Leweke FM

更新日期：2013-01-01 00:00:00

abstract：:After the identification of the anti-inflammatory properties of VA5-13l (2-benzyl-1- methyl-5-nitroindazolinone) in previous investigations, some of its analogous compounds were designed, synthesized and evaluated in two anti-inflammatory methods: LPS-enhanced leukocyte migration assay in zebrafish; and 12-O-tetradeca...

journal_title：Current topics in medicinal chemistry

authors： Siverio-Mota D,Andujar I,Marrero-Ponce Y,Giner RM,Diaz-Mendoza C,Paba GM,Vicet-Muro L,Cordero-Maldonado ML,de Witte PAM,Crawford AD,Veitia MS,Perez-Jimenez F,Aran VJ

更新日期：2018-02-09 00:00:00

abstract：:Antimicrobial peptides (AMPs) are a class of peptides found across a wide array of organisms that play key roles in host defense. AMPs induce selective death in target cells and orchestrate specific or nonspecific immune responses. Many AMPs exhibit native anticancer activity in addition to antibacterial activity, and...

journal_title：Current topics in medicinal chemistry

authors： Rubin SJS,Qvit N

更新日期：2020-01-01 00:00:00

abstract：:The sol-gel process provides a robust and versatile technology for the immobilization of biologicals. A wide range of inorganic, composites and hybrid materials can be prepared to encapsulate molecular drugs, proteins, antibodies/antigens, enzymes, nucleic acids, prokaryotic and eukaryotic cells into bulk gels, partic...

journal_title：Current topics in medicinal chemistry

authors： Wang X,Ahmed NB,Alvarez GS,Tuttolomondo MV,Hélary C,Desimone MF,Coradin T

更新日期：2015-01-01 00:00:00

abstract：:Plasmodium has a complex life cycle that spans between mosquito and human. For survival and pathogenesis it banks upon dynamic alterations in ionic transport across organelle and plasma membrane. Being a fundamental contributor of crucial biological processes in parasite, ionic balance facilitates parasite invasion, a...

journal_title：Current topics in medicinal chemistry

authors： Bharti H,Singal A,Raza M,Ghosh PC,Nag A

更新日期：2019-01-01 00:00:00

abstract：:The H(3) histamine receptor is expressed in many brain regions, including those involved in sleep/wake regulation and cognitive functions. Inhibition of the H(3) receptor leads to increased release of multiple neurotransmitters in these regions, making this receptor an ideal target for the potential enhancement of aro...

journal_title：Current topics in medicinal chemistry

authors： Raddatz R,Tao M,Hudkins RL

更新日期：2010-01-01 00:00:00

abstract：:Monoacylglycerol lipase (MAGL) has been recently proposed as the main enzymatic activity responsible for the in vivo hydrolysis of the most abundant endocannabinoid in the brain, the 2-arachidonoylglycerol (2-AG). The endocannabinoids, mainly anandamide (AEA) and 2-AG, are a class of lipid messengers that modulate a b...

journal_title：Current topics in medicinal chemistry

authors： Viso A,Cisneros JA,Ortega-Gutiérrez S

更新日期：2008-01-01 00:00:00