abstract：:Non-secosteroidal ligands are well-known vitamin D receptor (VDR) agonists. In this study, we described a combined QM/MM to define the protein-ligand interaction energy a strong positive correlation in both QM-MM interaction energy and binding free energy against the biological activity. The molecular dynamics simulat...

journal_title：Chemical biology & drug design

authors： Selvaraman N,Selvam SK,Muthusamy K

更新日期：2016-08-01 00:00:00

abstract：:Alzheimer's disease onset and progression are associated with the dysregulation of multiple and complex physiological processes, and a successful therapeutic approach should therefore address more than one target. In line with this modern paradigm, a series of 8-imino-2-oxo-2H,8H-pyrano[2,3-f]chromene analogs (4a-q) w...

journal_title：Chemical biology & drug design

authors： Shaik JB,Palaka BK,Penumala M,Eadlapalli S,Darla Mark M,Ampasala DR,Vadde R,Amooru Gangaiah D

更新日期：2016-07-01 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：:Human DNA methyltransferase1 (hDNMT1) is responsible for preserving DNA methylation patterns that play important regulatory roles in differentiation and development. Misregulation of DNA methylation has thus been linked to many syndromes, life style diseases, and cancers. Developing specific inhibitors of hDNMT1 is an...

journal_title：Chemical biology & drug design

authors： Joshi M,Rajpathak SN,Narwade SC,Deobagkar D

更新日期：2016-07-01 00:00:00

abstract：:Free fatty acid receptor 2 (FFA2), also known as GPR43, is activated by short-chain fatty acids (SCFAs) that are mainly produced by the gut microbiota through the fermentation of undigested carbohydrates and dietary fibers. FFA2 currently appears to be a potential target in the management of obesity, diabetes, inflamm...

journal_title：Chemical biology & drug design

authors： Ma L,Wang T,Shi M,Fu P,Pei H,Ye H

更新日期：2016-07-01 00:00:00

abstract：:Sensing potentially harmful bitter substances in the oral cavity is achieved by a group of (˜) 25 receptors, named TAS2Rs, which are expressed in specialized sensory cells and recognize individual but overlapping sets of bitter compounds. The receptors differ in their tuning breadths ranging from narrowly to broadly t...

journal_title：Chemical biology & drug design

authors： Karaman R,Nowak S,Di Pizio A,Kitaneh H,Abu-Jaish A,Meyerhof W,Niv MY,Behrens M

更新日期：2016-07-01 00:00:00

abstract：:Aquaporins (AQPs) are a family of membrane proteins that function as channels facilitating water transport in response to osmotic gradients. These play critical roles in several normal physiological and pathological states and are targets for drug discovery. Selective inhibition of the AQP1 water channel may provide a...

journal_title：Chemical biology & drug design

authors： Patil RV,Xu S,van Hoek AN,Rusinko A,Feng Z,May J,Hellberg M,Sharif NA,Wax MB,Irigoyen M,Carr G,Brittain T,Brown P,Colbert D,Kumari S,Varadaraj K,Mitra AK

更新日期：2016-05-01 00:00:00

abstract：:Receptor interacting protein 1 (RIP1) kinase plays an important role in necroptosis, and inhibitors of the RIP1 kinase are thought to have a potential therapeutic value in the treatment of diseases related to necrosis. Herein, we report the structural optimization of a RIP1 kinase inhibitor, 1-(2,4-dichlorobenzyl)-3-n...

journal_title：Chemical biology & drug design

authors： Zou C,Xiong Y,Huang LY,Song CL,Wu XA,Li LL,Yang SY

更新日期：2016-04-01 00:00:00

abstract：:Our previous studies have shown that geniposide plays an essential role in glucose-stimulated insulin secretion from pancreatic β cells and also regulates the metabolism of Aβ and its deposition in neurons. In this study, we reported that insulin deficiency induced significant increase of tau phosphorylation. Administ...

journal_title：Chemical biology & drug design

authors： Zhang Y,Yin F,Liu J,Liu Z

更新日期：2016-03-01 00:00:00

abstract：:Novel series of 3-O-arylalkylbenzamide and 3-O-arylalkyl-2,6-difluorobenzamide derivatives were synthesized and evaluated for their on-target activity and antibacterial activity. The results indicated that the 3-O-arylalkyl-2,6-difluorobenzamide derivatives possessed much better on-target activity and antibacterial ac...

journal_title：Chemical biology & drug design

authors： Qiang S,Wang C,Venter H,Li X,Wang Y,Guo L,Ma R,Ma S

更新日期：2016-02-01 00:00:00

abstract：:Seventeen novel emodin derivatives were synthesized, and the structures were confirmed by IR, H NMR, MS, and elemental analysis. The cytotoxic activity of the derivatives was evaluated against A375, BGC-823, HepG2, and HELF cells by MTT assay. Compound 9a with highest potency and low toxicity was selected to further i...

journal_title：Chemical biology & drug design

authors： Yang X,Zhao W,Hu X,Hao X,Hong F,Wang J,Xiang L,Zhu Y,Yuan Y,Ho RJ,Wang W,Shao J

更新日期：2015-12-01 00:00:00

abstract：:In the past decade, the discovery, synthesis, and evaluation for hundreds of CD38 covalent and non-covalent inhibitors has been reported sequentially by our group and partners; however, a systematic structure-based guidance is still lacking for rational design of CD38 inhibitor. Here, we carried out a comparative anal...

journal_title：Chemical biology & drug design

authors： Zhang S,Xue X,Zhang L,Zhang L,Liu Z

更新日期：2015-12-01 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, novel acridone-1,2,4-oxadiazole-1,2,3-triazole hybrids were designed, synthesized, and evaluated for their acetylcholinesterase and butyrylcholinesterase inhibitory activity. Among various synthesized compounds, 10-((1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)acrid...

journal_title：Chemical biology & drug design

authors： Mohammadi-Khanaposhtani M,Mahdavi M,Saeedi M,Sabourian R,Safavi M,Khanavi M,Foroumadi A,Shafiee A,Akbarzadeh T

更新日期：2015-12-01 00:00:00

abstract：:The facile synthesis of core-shell magnetic mesoporous silica nanoparticles (Fe3 O4 @mSiO2 NPs) was reported in aqueous phase using cetyltrimethylammonium bromide as a template under alcohol-free conditions. Compared to the conventional synthesis method for core-shell Fe3 O4 @mSiO2 NPs, the approach in this study is r...

journal_title：Chemical biology & drug design

authors： Shao D,Wang Z,Dong WF,Zhang X,Zheng X,Xiao XA,Wang YS,Zhao X,Zhang M,Li J,Huo QS,Chen L

更新日期：2015-12-01 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：:Toll-like receptor 8 agonists, which activate adaptive immune responses by inducing robust production of T-helper 1-polarizing cytokines, are promising candidates for vaccine adjuvants. As the binding site of toll-like receptor 8 is large and highly flexible, virtual screening by individual method has inevitable limit...

journal_title：Chemical biology & drug design

authors： Pei F,Jin H,Zhou X,Xia J,Sun L,Liu Z,Zhang L

更新日期：2015-11-01 00:00:00

abstract：:This work presents synthesis and antimicrobial evaluation of nineteen 6-alkylamino-N-phenylpyrazine-2-carboxamides. Antimycobacterial activity was determined against Mycobacterium tuberculosis H37Rv, M. kansasii and two strains of M. avium. Generally, the antimycobacterial activity increased with prolongation of simpl...

journal_title：Chemical biology & drug design

authors： Servusova-Vanaskova B,Paterova P,Garaj V,Mandikova J,Kunes J,Naesens L,Jílek P,Dolezal M,Zitko J

更新日期：2015-10-01 00:00:00

abstract：:The erythropoietin-producing hepatocellular carcinoma receptor B4 is a receptor tyrosine kinase whose expression is preserved in various malignancies, including colon, gastric, and breast carcinoma. Hepatocellular carcinoma receptor B4 presence in tumor cells and involvement in cancer suppression makes it a potential ...

journal_title：Chemical biology & drug design

authors： Kamstra RL,Freywald A,Floriano WB

更新日期：2015-10-01 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

abstract：:A series of novel C-aryl glucosides with substituents at the 3'-position or cyclization at 3', 4'-positions of the distal aryl ring were designed and synthesized, which might decrease the oxidative metabolism of dapagliflozin. Preliminary evaluation for hypoglycemic effect and the risk of hypoglycemia were carried out...

journal_title：Chemical biology & drug design

authors： Li Z,Wang X,Xu X,Qiu Q,Jiao L,Huang W,Qian H

更新日期：2015-10-01 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：: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：: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 novel series of 1-(thiophen-2-yl)-9H-pyrido [3,4-b]indole derivatives were synthesized using DL-tryptophan as starting material. All the compounds were characterized by spectral analysis such as (1) H NMR, Mass, IR, elemental analysis and evaluated for inhibitory potency against HIV-1 replication. Among the reported...

journal_title：Chemical biology & drug design

authors： Ashok P,Lu CL,Chander S,Zheng YT,Murugesan S

更新日期：2015-06-01 00:00:00

abstract：:The human brain FABP (FABP7) has been shown to be an intracellular carrier protein that can significantly potentiate the uptake of the endocannabinoid anandamide. For this reason, there is a great interest in the discovery and development of FABP7 inhibitors for treating stress, pain, inflammation, and drug abuse. We ...

journal_title：Chemical biology & drug design

authors： Tyukhtenko S,Chan K,Jiang R,Zhou H,Mercier RW,Yang DP,Makriyannis A,Guo JJ

更新日期：2015-05-01 00:00:00

abstract：:Two new copper(II) (2) and nickel(II) (3) complexes with a new coumarin derivative have been synthesized and structurally characterized. The DNA-binding activities of the two complexes have been investigated by spectrometric titrations, ethidium bromide displacement experiments, CD (circular dichroism) spectral analys...

journal_title：Chemical biology & drug design

authors： Zhu T,Wang Y,Ding W,Xu J,Chen R,Xie J,Zhu W,Jia L,Ma T

更新日期：2015-03-01 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：:CXCR4 plays a crucial role as a co-receptor with CCR5 for HIV-1 anchoring to mammalian cell membrane and is implicated in cancer metastasis and inflammation. In the current work, we study the relationship of structure and activity of AMD11070 derivatives and other inhibitors of CXCR4 using HQSAR, docking and molecular...

journal_title：Chemical biology & drug design

authors： Zhang C,Du C,Feng Z,Zhu J,Li Y

更新日期：2015-02-01 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：: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：:Five N-methyl-N-R-N,N-bis(2-hydroxyethyl) ammonium bromides (R = -benzyl (chloride, BNQAS), -dodecyl (C12QAS), -tetradecyl (C14QAS), -hexadecyl (C16QAS), -octadecyl (C18QAS)) were prepared based on N-methyldiethanolamine (MDEA) and halohydrocarbon. Five QAS were characterized by FTIR, NMR, and MS. BNQAS, C12QAS, C14QA...

journal_title：Chemical biology & drug design

authors： Liu WS,Wang CH,Sun JF,Hou GG,Wang YP,Qu RJ

更新日期：2015-01-01 00:00:00

abstract：:Among various strategies, the de novo design and in silico approaches are being used to develop the short peptides, models of modified peptides, and mimetics as clinically useful drugs with improved stability and bioavailability. The resulting models will help to isolate the factors behind the folded structure formati...

journal_title：Chemical biology & drug design

authors： Kulkarni AK,Ojha RP

更新日期：2014-11-01 00:00:00

abstract：:The present study reported the synthesis and biologic evaluation of new pyrazolone derivatives for COX-2 inhibitory activities and investigated in vivo for their anti-inflammatory activities using carrageenan-induced rat paw edema model as well as in vitro using HRBC membrane stabilization and protein denaturation met...

journal_title：Chemical biology & drug design

authors： Dube PN,Bule SS,Mokale SN,Kumbhare MR,Dighe PR,Ushir YV

更新日期：2014-10-01 00:00:00

abstract：:A new series of fluoroquinolone-based benzothiazolyl-4-thiazolidinone hybrids has been yielded via sulfated tungstate-promoted highly accelerated N-formylation at a piperazine residue of ciprofloxacin and norfloxacin entities. The formylated fluoroquinolone moieties were then coupled with substituted 2-aminobenzothiaz...

journal_title：Chemical biology & drug design

authors： Patel RV,Park SW

更新日期：2014-07-01 00:00:00

abstract：:Magnetic albumin nanospheres that incorporate doxorubicin (M-DOX-BSA-NPs) were prepared previously by our research group to develop magnetically responsive drug carrier system. This nanocarrier was synthesized as a drug delivery system for targeted chemotherapy. In this work, cytotoxic effects of doxorubicin (DOX)-loa...

journal_title：Chemical biology & drug design

authors： Zeybek A,Şanlı-Mohamed G,Ak G,Yılmaz H,Şanlıer ŞH

更新日期：2014-07-01 00:00:00

abstract：:Profiling of compounds against target families has become an important approach in pharmaceutical research for the identification of hits and analysis of selectivity and promiscuity patterns. We report on modeling of profiling experiments involving 429 potential inhibitors and a panel of 24 different kinases using sup...

journal_title：Chemical biology & drug design

authors： Balfer J,Heikamp K,Laufer S,Bajorath J

更新日期：2014-07-01 00:00:00

abstract：:A series of non-sulfonamide/non-sulfone derived potent 5-HT6 receptor inverse agonists has been disclosed. Representative compound 9 (Ki  = 14 nm) displayed selectivity against a set of family members as well as brain permeability 6 h post-oral administration. In addition, the separated enantiomers of compound 9 displ...

journal_title：Chemical biology & drug design

authors： Hostetler G,Dunn D,McKenna BA,Kopec K,Chatterjee S

更新日期：2014-06-01 00:00:00

abstract：:Two diazabicyclic analogues of ranolazine, (S,S,S)-5 and (S,S,R)-5, and their epimeric mixture were synthesized. Furthermore, their vasomotor effects on rat aorta rings precontracted with phenylephrine were analyzed. These compounds showed vasodilating effects significantly greater than ranolazine. The vasodilating ac...

journal_title：Chemical biology & drug design

authors： López-Ortiz M,Monsalvo I,Demare P,Paredes C,Mascher D,Hernández C,Hernández M,Regla I

更新日期：2014-06-01 00:00:00

abstract：:For decades, biomedical and pharmaceutical researchers have worked to devise new and more effective therapeutics to treat diseases affecting the central nervous system. The blood-brain barrier effectively protects the brain, but poses a profound challenge to drug delivery across this barrier. Many traditional drugs ca...

journal_title：Chemical biology & drug design

authors： Stockwell J,Abdi N,Lu X,Maheshwari O,Taghibiglou C

更新日期：2014-05-01 00:00:00