Conformational preferences of proline derivatives incorporated into vasopressin analogues: NMR and molecular modelling studies.

abstract：:In this self-docking study, we address the so-called scoring problem. The 'scoring problem' is the inability to unambiguously identify biologically the most relevant pose, when the docking score is the main selection criterion. We use the Molecular Mechanics/Generalized Born Surface Area and ChemPLP scoring functions ...

journal_title：Chemical biology & drug design

authors： Greenidge PA,Lewis RA,Ertl P

更新日期：2016-09-01 00:00:00

abstract：:A series of 2-pyrimidinyl-piperazinyl-alkyl derivatives of 1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione has been synthesized in an attempt to discover a new class of psychotropic agents. Compounds were evaluated for their in vitro affinity for serotonin 5-HT1A , 5-HT7 , and phosphodiesterases PDE4 and PDE10. The most pote...

journal_title：Chemical biology & drug design

authors： Zagórska A,Partyka A,Bucki A,Kołaczkowski M,Jastrzębska-Więsek M,Czopek A,Siwek A,Głuch-Lutwin M,Bednarski M,Bajda M,Jończyk J,Piska K,Koczurkiewicz P,Wesołowska A,Pawłowski M

更新日期：2019-04-01 00:00:00

abstract：:PCSK9, a member of the proprotein convertase family, is a key negative regulator of hepatic low-density lipoprotein receptor (LDLR) concentrations in the blood plasma and is associated with the risk of coronary artery disease (CAD). Peptide inhibitors designed to block PCSK9-LDLR interactions could reduce the risk of ...

journal_title：Chemical biology & drug design

authors： Pasam B,Medicherla KM,Rathore RS,Upadhyayula RS

更新日期：2019-12-01 00:00:00

abstract：:A series of new 1-phenylsulphonyl-2-(1-methylindol-3-yl)-benzimidazole derivatives were designed, synthesized and evaluated as potential inhibitors of tubulin polymerization and anthropic cancer cell lines. Among them, compound 33 displayed the most potent tubulin polymerization inhibitory activity in vitro (IC50  = 1...

journal_title：Chemical biology & drug design

authors： Wang YT,Cai XC,Shi TQ,Zhang YL,Wang ZC,Liu CH,Zhu HL

更新日期：2017-07-01 00:00:00

abstract：:The new series of asymmetrical pyrazole curcumin analogues 4a-g were synthesized by using polyethylene glycol (PEG-400) as a green reaction medium and evaluated for their in vivo analgesic and in vitro antioxidant (H2 O2 , DPPH, Ferrous reducing power and Nitric oxide scavenging activity) and anti-inflammatory activit...

journal_title：Chemical biology & drug design

authors： Jadhav SY,Bhosale RB,Shirame SP,Patil SB,Kulkarni SD

更新日期：2015-03-01 00:00:00

abstract：:Because of their poor metabolic stability and limited blood-brain barrier permeability, endomorphins have a low analgesic efficacy when administered systemically. Therefore, it is of great importance to design analogues with improved peptidase resistance and better delivery to the central nervous system. Recently, nov...

journal_title：Chemical biology & drug design

authors： Mallareddy JR,Tóth G,Fazakas C,Molnár J,Nagyőszi P,Lipkowski AW,Krizbai IA,Wilhelm I

更新日期：2012-04-01 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：:In this study, a peptide-drug conjugate was designed and synthesized by connecting a transferrin receptor (TfR)-targeted binding peptide analog BP9a (CAHLHNRS) with doxorubicin (DOX) through N-succinimidyl-3-maleimidopropionate (SMP) as the cross-linker. Confocal laser scanning microscopy results indicated that free D...

journal_title：Chemical biology & drug design

authors： Li S,Zhao H,Fan Y,Zhao G,Wang R,Wen F,Wang J,Wang X,Wang Y,Gao Y

更新日期：2020-01-01 00:00:00

abstract：:Bioassay-guided fractionation of Terminalia bentzoe L. leaves methanol extract identified the known triterpene oleanolic acid (1) as its major breast cancer cell migration inhibitor. Further chemical optimization afforded five new (9-12 and 15) and seven known (4-8, 13, and 14) semisynthetic analogues. All compounds w...

journal_title：Chemical biology & drug design

authors： Elsayed HE,Akl MR,Ebrahim HY,Sallam AA,Haggag EG,Kamal AM,El Sayed KA

更新日期：2015-02-01 00:00:00

abstract：:A series of novel naphthalimide derivatives with 4-[4-(3,3-diphenylallyl)piperazin-1-yl]benzoic acid as side chain were designed and synthesized. Their antitumor activities were evaluated against a variety of cancer cell lines in vitro. Preliminary results showed that most of the derivatives had cytotoxic activity com...

journal_title：Chemical biology & drug design

authors： Wu A,Mei P,Xu Y,Qian X

更新日期：2011-12-01 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：:A series of novel 1,5-benzodiazepine derivatives were rationally designed and synthesized following the principle of the superposition of bioactive substructures by the combination of 1,5-benzodiazepine, pyridine (phenyl), and an ester group. The structures of the target compounds were determined by (1) H NMR, (13) C ...

journal_title：Chemical biology & drug design

authors： An YS,Hao ZF,Zhang XJ,Wang LZ

更新日期：2016-07-01 00:00:00

abstract：:Src Homology 2 (SH2) domains are approximately 100 amino acid domains that mediate recognition of tyrosine-phosphorylated sites by signalling proteins. Structures of SH2 domains with bound ligands indicate a potentially important role of water in influencing the binding thermodynamics. In this study, we used molecular...

journal_title：Chemical biology & drug design

authors： Geroult S,Hooda M,Virdee S,Waksman G

更新日期：2007-08-01 00:00:00

abstract：:Malaria, mainly caused by Plasmodium falciparum and Plasmodium vivax, has been a growing cause of morbidity and mortality. P. falciparum is more lethal than is P. vivax, but there is a vital need for effective drugs against both species. Geranylgeranyl diphosphate synthase (GGPPS) is an enzyme involved in the biosynth...

journal_title：Chemical biology & drug design

authors： Venkatramani A,Gravina Ricci C,Oldfield E,McCammon JA

更新日期：2018-06-01 00:00:00

abstract：:The tumor suppressor gene, SMAD4, is mutated in approximately 30% of colon cancers. To identify compounds with enhanced potency on cells with a SMAD4-negative context, we combined genomic and cheminformatic analyses of publicly available data relating to the colon cancer cell lines within the NCI60 panel. Two groups o...

journal_title：Chemical biology & drug design

authors： Kaiser C,Meurice N,Gonzales IM,Arora S,Beaudry C,Bisanz KM,Robeson AC,Petit J,Azorsa DO

更新日期：2010-04-01 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：:Voltage-gated sodium channel NaV 1.7 serves as an attractive target for chronic pain treatment. Several venom peptides were found to selectively inhibit NaV 1.7 but with intrinsic problems. Among them, Ssm6a, a recently discovered centipede venom peptide, shows the greatest selectivity against NaV 1.7, but dissociates...

journal_title：Chemical biology & drug design

authors： Wang C,Shan B,Wang Q,Xu Q,Zhang H,Lei H

更新日期：2017-06-01 00:00:00

abstract：:Using a minimalist approach, an 11-residue peptide (Peptide 1) tagged with rhodamine fluorophore was designed and synthesized for selective detection of cancer cells. Peptide 1 contains RGD and NGR motifs to bind, respectively, integrins and aminopeptidase CD13, which are over expressed in cancer cells. Surface tensio...

journal_title：Chemical biology & drug design

authors： Rajavenkatesh K,Padmaja M,Janani I,Aishwarya S,Purna Sai K,Thennarasu S

更新日期：2020-06-01 00:00:00

abstract：:A series of arylpiperazinylbutyl derivatives of 4,5-dihydro-1,2,4-triazine-6(1H)-ones was designed and synthesized according to the new solid-supported methodology. In this approach, triazinone scaffold was constructed from the Fmoc-protected glycine. The library representatives showed different levels of affinity for...

journal_title：Chemical biology & drug design

authors： Grychowska K,Masurier N,Verdié P,Satała G,Bojarski AJ,Martinez J,Pawłowski M,Subra G,Zajdel P

更新日期：2015-10-01 00:00:00

abstract：:Reactive oxygen species are crucial to normal cell function, but are also part of the pathogenesis of multiple modern maladies. As such, sensitive, fast, and reliable methods of appreciating redox status are needed. We aimed to optimize the Amplex Red (AR) and ferric-xylenol orange (FOX) methods using human serum samp...

journal_title：Chemical biology & drug design

authors： Ungurianu A,Șeremet O,Grădinaru D,Ionescu-Tîrgoviște C,Margină D,Dănciulescu Miulescu R

更新日期：2019-06-01 00:00:00

abstract：:A novel series of quinolone imidazoles as new type of antimicrobial agents were synthesized. Most compounds exhibited good bioactivities especially against MRSA even superior to reference drugs. They induced bacterial resistance more slowly than clinical drugs and gave low cytotoxicity to human cells. The pKa values o...

journal_title：Chemical biology & drug design

authors： Zhang L,Kumar KV,Rasheed S,Geng RX,Zhou CH

更新日期：2015-10-01 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：:Asn-Gly-Arg peptides have been designed as vehicles for the delivery of chemotherapeutics, magnetic resonance imaging contrast agents, and fluorescence labels to tumor cells, and cardiac angiogenic tissue. Specificity is derived via an interaction with aminopeptidase N, also known as CD13, a cell surface receptor that...

journal_title：Chemical biology & drug design

authors： Plesniak LA,Salzameda B,Hinderberger H,Regan E,Kahn J,Mills SA,Teriete P,Yao Y,Jennings P,Marassi F,Adams JA

更新日期：2010-06-01 00:00:00

abstract：:π-π interactions are common and important noncovalent interactions that contribute to biochemical molecular interactions, but the tools for the convenient 3D visualization of π-π interactions are lacking. We have developed an open-source and easy-to-use tool for the automated identification and display of π-π stacking...

journal_title：Chemical biology & drug design

authors： Liu Y,Ao X,Wang Q,Wang J,Ge H

更新日期：2018-10-01 00:00:00

abstract：:Structure-activity analyses of synthetic disorazole C(1) and eight of its analogs indicate that the presence of a vinyl oxirane moiety or a tetraene sequence is not necessary for potent cytotoxic and antimitotic properties. Using an automated multiparameter fluorescence-based cellular assay to simultaneously probe the...

journal_title：Chemical biology & drug design

authors： Wipf P,Graham TH,Vogt A,Sikorski RP,Ducruet AP,Lazo JS

更新日期：2006-01-01 00:00:00

abstract：:The encouraging results of preliminary toxicological studies on imidazolium-based ionic liquids provide good opportunities for the development of ionic liquids in biomedical applications. In this work, the polymerized ionic liquid poly[3-butyl-1-vinylimidazolium L-proline salt] has been synthesized as a gene vector. T...

journal_title：Chemical biology & drug design

authors： Zhang Y,Chen X,Lan J,You J,Chen L

更新日期：2009-09-01 00:00:00

abstract：:Two series of [1,2,4]triazolo[3,4-a]phthalazine and tetrazolo[5,1-a]phthalazine derivatives bearing substituted benzylpiperazine moieties have been synthesized and evaluated for their positive inotropic activity by measuring left atrium stroke volume on isolated rabbit heart preparations. The majority of the derivativ...

journal_title：Chemical biology & drug design

authors： Wu Y,Sun LP,Ma LX,Che J,Song MX,Cui X,Piao HR

更新日期：2013-05-01 00:00:00

abstract：:As protein/protein interactions usually trigger signalling processes, inhibitors of those interactions must preclude protein binding without eliciting the signalling process themselves. To accomplish those goals, small molecules need to target those protein residues that contribute the most to binding (binding hotspot...

journal_title：Chemical biology & drug design

authors： Liu Y,Schön A,Freire E

更新日期：2013-01-01 00:00:00

abstract：:A major obstacle in drug delivery is the inability to effectively deliver drugs to their intended biological target without deleterious side-effects. Delivery vehicles such as liposomes can minimize toxic side-effects by shielding the drug from reaction with unintended targets while in systemic circulation. Liposomes ...

journal_title：Chemical biology & drug design

authors： Khan DR,Rezler EM,Lauer-Fields J,Fields GB

更新日期：2008-01-01 00:00:00

abstract：:High-throughput screening is utilized by pharmaceutical researchers and, increasingly, academic investigators to identify agents that act upon enzymes, receptors, and cellular processes. Screening hits include molecules that specifically bind the target and a greater number of non-specific compounds. It is necessary t...

journal_title：Chemical biology & drug design

authors： Miller JR,Thanabal V,Melnick MM,Lall M,Donovan C,Sarver RW,Lee DY,Ohren J,Emerson D

更新日期：2010-05-01 00:00:00