Development of quinoline-based hybrid as inhibitor of methionine aminopeptidase 1 from Leishmania donovani.

abstract：:GSK3β kinase is a noteworthy target for discovery of the drugs that will be used to treat several diseases. In the effort to identify a new inhibitor lead compound, we utilized thermodynamic integration (TI)-molecular dynamics (MD) simulation and kinase assay to investigate the bindings between GSK3β kinase and five c...

journal_title：Chemical biology & drug design

authors： Hsu CJ,Hsu WC,Lee DJ,Liu AL,Chang CM,Shih HJ,Huang WH,Lee-Chen GJ,Hsieh-Li HM,Lee GC,Sun YC

更新日期：2017-08-01 00:00:00

abstract：:Governments, academics and industry are beginning to listen to the medical communities call for new anti-bacterials. This special issue brings together diverse review articles on topics from economics and pricing to new discovery methods. ...

journal_title：Chemical biology & drug design

authors： Melander RJ,Selwood DL

更新日期：2015-01-01 00:00:00

abstract：:Ligand- and target structure-based methods are widely used in virtual screening, but there is currently no methodology available that fully integrates these different approaches. Herein, we provide an overview of various attempts that have been made to combine ligand- and structure-based computational screening method...

journal_title：Chemical biology & drug design

authors： Tan L,Batista J,Bajorath J

更新日期：2010-09-01 00:00:00

abstract：:HIV-1 integrase enzyme plays an important role in the life cycle of HIV and responsible for integration of virus into human genome. Here, both computational and synthetic approaches were used to design and synthesize newer HIV-1 integrase inhibitors. Pharmacophore mapping was performed on 20 chemically diverse molecul...

journal_title：Chemical biology & drug design

authors： Bhatt H,Patel P,Pannecouque C

更新日期：2014-02-01 00:00:00

abstract：:Tuberculosis is the deadliest infectious disease affecting humankind with a death toll of approximately 1.7 million people in 2016. The increasing prevalence of multidrug-resistant strains of the causative pathogen, Mycobacterium tuberculosis (Mtb) which results in reduced effectiveness of the current therapies, under...

journal_title：Chemical biology & drug design

authors： Cilliers P,Seldon R,Smit FJ,Aucamp J,Jordaan A,Warner DF,N'Da DD

更新日期：2019-08-01 00:00:00

abstract：:Aberrant activation of the phosphoinositide 3-kinase pathway because of genetic mutations of essential signalling proteins has been associated with human diseases including cancer and diabetes. The pivotal role of 3-phosphoinositide-dependent kinase-1 in the PI3K signalling cascade has made it an attractive target for...

journal_title：Chemical biology & drug design

authors： Stockman BJ,Kothe M,Kohls D,Weibley L,Connolly BJ,Sheils AL,Cao Q,Cheng AC,Yang L,Kamath AV,Ding YH,Charlton ME

更新日期：2009-02-01 00:00:00

abstract：:Experimental evidence suggests that hERG and hEAG potassium channels may serve as important cancer therapy targets because either of the channel blockade or inactivation by different methods leads to inhibition of cancer cells growth and proliferation. However, there is no known hEAG specific blocker, and hERG blockad...

journal_title：Chemical biology & drug design

authors： Șterbuleac D,Maniu CL

更新日期：2016-11-01 00:00:00

abstract：:Three novel series of 2,5-disubstituted indole derivatives were synthesized and evaluated in vitro for their antiproliferative activity against human cancer cells and HIV-1 inhibition activity used as a readout of cellular activity. Most compounds were found to have potent anticancer activity. In particular, 2c and 3b...

journal_title：Chemical biology & drug design

authors： Hu H,Wu J,Ao M,Wang H,Zhou T,Xue Y,Qiu Y,Fang M,Wu Z

更新日期：2016-11-01 00:00:00

abstract：:A strategy for developing accurate quantitative structure-activity relationship models enabling predictions of biological properties, when suitable knowledge concerning both ligands and biological target is available, was tested on a data set where molecules are characterized by high structural diversity. Such a strat...

journal_title：Chemical biology & drug design

authors： Coi A,Massarelli I,Saraceno M,Carli N,Testai L,Calderone V,Bianucci AM

更新日期：2009-10-01 00:00:00

abstract：:Homology modeling has been applied to fill in the gap in experimental G protein-coupled receptors structure determination. However, achievement of G protein-coupled receptors homology models with ligand selectivity remains challenging due to structural diversity of G protein-coupled receptors. In this work, we propose...

journal_title：Chemical biology & drug design

authors： Zeng L,Guan M,Jin H,Liu Z,Zhang L

更新日期：2015-12-01 00:00:00

abstract：:In this study, arginine vasopressin analogues modified with proline derivatives - indoline-2-carboxylic acid (Ica), (2S,4R)-4-(naphthalene-2-ylmethyl)pyrrolidine-2-carboxylic acid (Nmp), (2S,4S)-4-aminopyroglutamic acid (APy) and (2R,4S)-4-aminopyroglutamic acid, (Apy) - were examined using NMR spectroscopy and molecu...

journal_title：Chemical biology & drug design

authors： Sikorska E,Sobolewski D,Kwiatkowska A

更新日期：2012-04-01 00:00:00

abstract：:The ability of Archaea to adapt their membrane lipid compositions to extreme environments has brought in archaeosomes into consideration for the development of drug delivery systems overcoming the physical, biological blockades that the body exhibits against drug therapies. In this study, we prepared unilamellar archa...

journal_title：Chemical biology & drug design

authors： Attar A,Bakir C,Yuce-Dursun B,Demir S,Cakmakci E,Danis O,Birbir M,Ogan A

更新日期：2018-01-01 00:00:00

abstract：:We applied a novel molecular descriptor, three-dimensional biologically relevant spectrum (BRS-3D), in subtype selectivity prediction of dopamine receptor (DR) ligands. BRS-3D is a shape similarity profile calculated by superimposing the objective compounds against 300 template ligands from sc-PDB. First, we construct...

journal_title：Chemical biology & drug design

authors： Kuang ZK,Feng SY,Hu B,Wang D,He SB,Kong DX

更新日期：2016-12-01 00:00:00

abstract：:Previous studies have reported that genome-wide DNA methylation and differentially expressed genes and proteins are closely associated with drug resistance in Mycobacterium tuberculosis (M. tuberculosis). However, no reports have explored such associations in para-aminosalicylic acid (PAS)-resistant M. tuberculosis H3...

journal_title：Chemical biology & drug design

authors： Li HC,Chen T,Yu L,Guo HX,Chen L,Chen YH,Chen M,Zhao J,Yan HM,Zhou L,Wang W

更新日期：2020-01-01 00:00:00

abstract：:Specific assembly of ribonucleoprotein complexes is essential in controlling various cellular functions including gene regulation. Diverse scaffolds containing proteins or nucleic acids could play key roles in stabilizing specific ribonucleoprotein complexes by enhancing protein-protein or RNA-protein interactions. On...

journal_title：Chemical biology & drug design

authors： Chiu YL,Cao H,Rana TM

更新日期：2007-04-01 00:00:00

abstract：:We report the first account of a comparative analysis of the binding affinities of nine FDA-approved drugs against subtype B as well as the South African subtype C HIV PR (C-SA). A standardized protocol was used to generate the inhibitor/C-SA PR complexes with the relative positions of the inhibitors taken from the co...

journal_title：Chemical biology & drug design

authors： Ahmed SM,Kruger HG,Govender T,Maguire GE,Sayed Y,Ibrahim MA,Naicker P,Soliman ME

更新日期：2013-02-01 00:00:00

abstract：:Smooth muscle cell (SMC) proliferation has been accepted as a common event in the pathophysiology of vascular diseases, including atherogenesis and intimal hyperplasia. Delivery of the nitric oxide synthase (NOS) substrate l-arginine, pharmacological nitric oxide (NO) donors, NO gas or overexpression of NOS proteins c...

journal_title：Chemical biology & drug design

authors： Yu H,Payne TJ,Mohanty DK

更新日期：2011-10-01 00:00:00

abstract：:We report our three-dimensional quantitative structure activity relationship (3D-QSAR) studies of the series of anilinopyrimidine derivatives of JNK1 inhibitors. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied using different alignment method...

journal_title：Chemical biology & drug design

authors： Madhavan T,Chung JY,Kothandan G,Gadhe CG,Cho SJ

更新日期：2012-01-01 00:00:00

abstract：:Bacterial resistance to most of the available antibiotics has stimulated the discovery of novel efficacious antibacterial agents. Bedaquiline is first of its type that has been specifically introduced for the management of MDR-TB in combination with other drugs. In this study, a series of isoniazid/ethambutol/pyrazina...

journal_title：Chemical biology & drug design

authors： Li L,Jin Y,Wang B,Yang Z,Liu M,Guo H,Zhang J,Lu Y

更新日期：2018-03-01 00:00:00

abstract：:A fullerene-isoniazid conjugate has been synthesized by 1, 3 dipolar cycloaddition reaction of fullerene (C(60)) with isonicotinic acid (4-formyl-benzylidene) hydrazide and N-methylglycine. The identity and purity of the compound was confirmed by elemental analysis, (1)H NMR, (13)C NMR and MALDI-TOF mass spectral anal...

journal_title：Chemical biology & drug design

authors： Kumar A,Patel G,Menon SK

更新日期：2009-05-01 00:00:00

abstract：:Coronaviruses comprise a large group of RNA viruses with diverse host specificity. The emergence of highly pathogenic strains like the SARS coronavirus (SARS-CoV), and the discovery of two new coronaviruses, NL-63 and HKU1, corroborates the high rate of mutation and recombination that have enabled them to cross specie...

journal_title：Chemical biology & drug design

authors： Bacha U,Barrila J,Gabelli SB,Kiso Y,Mario Amzel L,Freire E

更新日期：2008-07-01 00:00:00

abstract：:Hyperuricemia (HUA), a disease due to an elevation of body uric acid level and responsible for various diseases such as gout, cardiovascular disorders, and renal failure, is a major ground debate for the medical science these days. Considering the risk factors linked with allopathic drugs for the treatment of this dis...

journal_title：Chemical biology & drug design

authors： Mehmood A,Ishaq M,Zhao L,Safdar B,Rehman AU,Munir M,Raza A,Nadeem M,Iqbal W,Wang C

更新日期：2019-04-01 00:00:00

abstract：:N-type voltage-dependent Ca(2+) channels (CaV 2.2) are located at nerve endings in the central and peripheral nervous systems and are strongly associated with the pathological processes of cerebral ischaemia and neuropathic pain. CaV 2.2 blockers such as the ω-conotoxin MVIIA (Prialt) are analgesic and have opioid-spa...

journal_title：Chemical biology & drug design

authors： Mollica A,Costante R,Novellino E,Stefanucci A,Pieretti S,Zador F,Samavati R,Borsodi A,Benyhe S,Vetter I,Lewis RJ

更新日期：2015-08-01 00:00:00

abstract：:The cationic glycolipid IAXO-102, a potent TLR4 antagonist targeting both MD-2 and CD14 co-receptors, has been used as scaffold to design new potential TLR4 modulators and fluorescent labels for the TLR4 receptor complex (membrane TLR4.MD-2 dimer and CD14). The primary amino group of IAXO-102, not involved in direct i...

journal_title：Chemical biology & drug design

authors： Ciaramelli C,Calabrese V,Sestito SE,Pérez-Regidor L,Klett J,Oblak A,Jerala R,Piazza M,Martín-Santamaría S,Peri F

更新日期：2016-08-01 00:00:00

abstract：:Relationships between ligand binding and the shapes of the binding sites in families of homologous enzymes are investigated by comparing matrices of distances between key binding site atoms. Multiple linear regression is used to help identify key distances that influence ligand binding affinity. In order to illustrate...

journal_title：Chemical biology & drug design

authors： Tanramluk D,Schreyer A,Pitt WR,Blundell TL

更新日期：2009-07-01 00:00:00

abstract：:Tuberculosis is the second leading infectious killer with 9 million new cases in 2009. Extensive use of pathogen's lipid metabolism especially in utilizing the host lipids and virulence highlights the importance of exported lipid-catabolizing enzymes. Current study aims to emphasize the importance of Rv0183, an export...

journal_title：Chemical biology & drug design

authors： Saravanan P,Dubey VK,Patra S

更新日期：2012-06-01 00:00:00

abstract：:Synthesis of new series of 1,2,4-triazole with 1,2,3-triazole and piperidine ring using ZrOCl(2) ·8H(2) O as a catalyst in ethanol has been described. The yields obtained are in the range of 80-85%. All the synthesized compounds (3a-3o) are novel and were evaluated for their in vitro antifungal activities using standa...

journal_title：Chemical biology & drug design

authors： Sangshetti JN,Lokwani DK,Sarkate AP,Shinde DB

更新日期：2011-11-01 00:00:00

abstract：:Photoaffinity crosslinking has yielded important insights in the study of G protein-coupled receptors and the mode of ligand binding. The most widely used photolabile moiety is p-benzoylphenylalanine largely because of its reportedly high site specificity, reduced reactivity to water and light, photokinetics, and ease...

journal_title：Chemical biology & drug design

authors： Wittelsberger A,Mierke DF,Rosenblatt M

更新日期：2008-04-01 00:00:00

abstract：:Human serum albumin (HSA) is the most abundant protein in plasma, which plays a central role in drug pharmacokinetics because most compounds bound to HSA in blood circulation. To understand binding characterization of non-steroidal anti-inflammatory drugs to HSA, we resolved the structure of diclofenac and HSA complex...

journal_title：Chemical biology & drug design

authors： Zhang Y,Lee P,Liang S,Zhou Z,Wu X,Yang F,Liang H

更新日期：2015-11-01 00:00:00

abstract：:As the most common primary malignant brain tumors, gliomas cause more years of life lost than do any other tumors. Recently, abnormalities of the eukaryotic initiation factors (EIFs) have been reported in gliomas. Yet the role of EIF3D, which encodes a subunit of EIF3 multiprotein complex, remains poorly understood. I...

journal_title：Chemical biology & drug design

authors： Ren M,Zhou C,Liang H,Wang X,Xu L

更新日期：2015-10-01 00:00:00