A natural language processing approach based on embedding deep learning from heterogeneous compounds for quantitative structure-activity relationship modeling.

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：:A new series of indole appended dihydronaphthalenone hybrid analogs (5a-t) have been synthesized through the Lewis acid catalyzed Michael addition of indoles to the arylidene/hetero arylidene ketones. All the synthesized derivatives are well characterized through the 1 H-NMR, 13 C-NMR, HRMS spectroscopic techniques, c...

journal_title：Chemical biology & drug design

authors： V PK,J R,C T FS,K T A,S Keri R,Varughese S,Balappa Somappa S

更新日期：2017-11-01 00:00:00

abstract：:The novel naphthoquinone adduct 12,13-Dihydro-N-methyl-6,11,13-trioxo-5H-benzo[4,5]cyclohepta[1,2-b]naphthalen-5,12-imine (hereafter called TU100) was synthesized as a potential chemotherapeutic agent. TU100 arrests tissue culture cells in S and G2/M phases of the cell cycle, followed by rapid induction of apoptosis. ...

journal_title：Chemical biology & drug design

authors： Carvajal D,Kennedy S,Boustani A,Lazar M,Nguyen S,DiCesare JC,Sheaff RJ

更新日期：2011-11-01 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：:"si-RNA-Mediated Knockdown of PDLIM5 Suppresses Gastric Cancer Cell Proliferation in Vitro" by Yanliang Li, Yongsheng Gao, Yue Xu, Xianjun Sun, Xilin Song, Heng Ma & Mingshan Yang.[1] The above article from Chemical Biology & Drug Design, published online on September 12, 2014 in Wiley Online Library (http://onlinelib...

journal_title：Chemical biology & drug design

authors：

更新日期：2018-12-01 00:00:00

abstract：:A series of thiouracil derivatives were designed, synthesized and screened for in vitro inhibition of dipeptidyl peptidase IV. The SAR study indicated the influence of substituted chemical modifications on thiouracil scaffold. Compounds 8 (IC(50) = 0.32 μM), 9 (IC(50) = 0.29 μM), and 12 (IC(50) = 0.25 μM) showed excel...

journal_title：Chemical biology & drug design

authors： Sharma M,Singh D,Gupta M

更新日期：2013-02-01 00:00:00

abstract：:Ginsenoside compound K (M1) is the active form of major ginsenosides deglycosylated by intestinal bacteria after oral administration. However, M1 was reported to selectively accumulate in liver and transform to fatty acid esters. Ester of M1 was not excreted by bile as M1 was, which means it was accumulated in the liv...

journal_title：Chemical biology & drug design

authors： Hou J,Xue J,Zhao X,Wang Z,Li W,Li X,Zheng Y

更新日期：2018-04-01 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：: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：:Current emphasis on structure-based design and other computational methods have encouraged medicinal chemists to learn traditionally 'expert' techniques of molecular modeling, computer-aided drug design, and cheminformatics. Molecular Conceptor (Synergix Ltd) is a multimedia software for teaching three-dimensional dru...

journal_title：Chemical biology & drug design

authors： Cohen C,Fischel O,Cohen E

更新日期：2007-01-01 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：:An efficient direct aldol reaction has been developed for the synthesis of chiral beta-hydroxy ketone using a combination of C(1)-symmetric chiral prolinamides based on o-phenylenediamine and zinc triflate as catalyst. The reaction was convenient to carry out in aqueous media with up to 98% chemical yields and up to 9...

journal_title：Chemical biology & drug design

authors： Lu Z,Mei H,Han J,Pan Y

更新日期：2010-08-01 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：:We have synthesized six new congeners of acetamidobenzoxazolone for Translocator Protein [18 kDa, TSPO] imaging. The best in vitro binding affinity (10.8 ± 1.2 nm) for TSPO was found for N-methyl-2-(5-(naphthalen-1-yl)-2-oxobenzo[d]oxazol-3(2H)-yl)-N-phenylacetamide, (NBMP). NBMP was synthesised by Suzuki coupling rea...

journal_title：Chemical biology & drug design

authors： Kumari N,Chadha N,Srivastava P,Mishra LC,Bhagat S,Mishra AK,Tiwari AK

更新日期：2017-10-01 00:00:00

abstract：:Oxazines have brought much synthetic interest due to their extensive biological activities. These are the important category of heterocycles, which may be formally derived from benzene and its reduction products by convenient substitution of carbon (and hydrogen) atoms by nitrogen and oxygen. In the last few decades, ...

journal_title：Chemical biology & drug design

authors： Zinad DS,Mahal A,Mohapatra RK,Sarangi AK,Pratama MRF

更新日期：2020-01-01 00:00:00

abstract：:Major metabolites of dimethylaminoantipyrine have been synthesized using iron ortho-nitrophenylporphyrin chloride as biomimetic catalyst. Reactivity of iron tetrakis-ortho-nitrophenylporphyrin chloride [Fe(TNO2PP)Cl] has been compared with iron tetrakis-pentafluorophenylporphyrin chloride and iron tetrakis-2,6-dichlor...

journal_title：Chemical biology & drug design

authors： Bazin MJ,Shi H,Delaney J,Kline B,Zhu Z,Kuhn C,Berlioz F,Farley KA,Fate G,Lam W,Walker GS,Yu L,Pollastri MP

更新日期：2007-10-01 00:00:00

abstract：:Targeting overexpressed receptors on the cancer cells with radiolabeled peptides has become very important in nuclear oncology in the recent years. Peptides are small and have easy preparation and easy radiolabeling protocol with no side-effect and toxicity. These properties made them a valuable tool for tumor targeti...

journal_title：Chemical biology & drug design

authors： Rezazadeh F,Sadeghzadeh N

更新日期：2019-03-01 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：:An effective one-pot synthesis of bis(dihydropyrimidinonoe)benzenes using chlorotrimethylsilane (TMSCl) through Biginelli condensation reaction of terephthalic aldehyde, 1,3-dicarbonyl compounds and (thio)urea or guanidine under microwave irradiation conditions is described. Excellent yields of the products and simple...

journal_title：Chemical biology & drug design

authors： Azizian J,Mohammadi MK,Firuzi O,Mirza B,Miri R

更新日期：2010-04-01 00:00:00

abstract：:Bis-indole derivatives including 1,1-bis(3'-indolyl)-1-(4-chlorophenyl)methane (DIM-C-pPhCl) and substituted quinolines such as chloroquine (CQ) and amodiaquine (AQ) are nuclear receptor 4A2 (NR4A2, Nurr1) ligands, and they exhibit anti-inflammatory activities in mouse and rat models of Parkinson's disease, respective...

journal_title：Chemical biology & drug design

authors： Li X,Tjalkens RB,Shrestha R,Safe S

更新日期：2019-10-01 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：: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：:According to fused two bioactive moieties together by bonds covalently and available as a new single hybrid entity known as pharmacophore hybridization, a total of 10 targeted uridine-oleanolic acid hybrids were synthesized. Most of these hybrids showed excellent proliferation inhibition against tested Hep-G2, A549, B...

journal_title：Chemical biology & drug design

authors： Cheng KG,Su CH,Huang JY,Liu J,Zheng YT,Chen ZF

更新日期：2016-09-01 00:00:00

abstract：:The relevance of CB(2)-mediated therapeutics is well established in the treatment of pain, neurodegenerative and gastrointestinal tract disorders. Recent works such as the crystallization of class-A G-protein-coupled receptors in a range of active states and the identification of specific anchoring sites for CB(2) ago...

journal_title：Chemical biology & drug design

authors： Renault N,Laurent X,Farce A,El Bakali J,Mansouri R,Gervois P,Millet R,Desreumaux P,Furman C,Chavatte P

更新日期：2013-04-01 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：:Based on the N-(phenethyl)azole backbone of azole antifungals, we designed 1-[(2-benzyloxy)phenyl]-2-(azol-1-yl)ethanone derivatives 2 and 3, containing benzyloxyphenyl scaffold of croconazole. Also these compounds can be considered as flexible analogs, resulted from C2-C3 disconnection of 3'-chloro-3-imidazolylflavan...

journal_title：Chemical biology & drug design

authors： Emami S,Kazemi-Najafabadi M,Pashangzadeh S,Foroumadi A,Faramarzi MA,Samadi N,Falahati M,Fateh R,Ashrafi-Khozani M

更新日期：2011-12-01 00:00:00

abstract：:Phosphodiesterase type 5 (PDE-5) is an important enzyme involved in the hydrolysis of cyclic guanosine monophosphate (cGMP) to guanosine monophosphate (GMP). The inhibition of this protein leads to the accumulation of cGMP in cells with various biological and therapeutic effects. Several PDE-5 inhibitors exist, with T...

journal_title：Chemical biology & drug design

authors： Pires de Oliveira I,Lescano CH,De Nucci G

更新日期：2019-04-01 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：:Kinases are key targets for many of the pathological conditions. Inverse screening of ligands serves as an essential mode to identify potential kinase targets in modern drug discovery research. Hence, we intend to develop KinomeRun, a robust pipeline for inverse screening and kinome tree visualization through the seam...

journal_title：Chemical biology & drug design

authors： Ansar S,Vetrivel U

更新日期：2020-10-01 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