Computational methodologies for compound database searching that utilize experimental protein-ligand interaction information.

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：:Hydrophobization of proteins, such as chemical acylation, has been recognized as an efficient method for improving their membrane permeability. In this research, chicken cystatin, a model protein inhibitor of cysteine proteinases, was acylated with fatty acyl residues of 6-18 carbon atoms. The chemical modification wa...

journal_title：Chemical biology & drug design

authors： Kocevar N,Obermajer N,Kreft S

更新日期：2008-09-01 00:00:00

abstract：:The screening of an in-house quinolones library against Mycobacterium tuberculosis (Mtb) H(37) Rv, followed by a first cycle of optimization, yielded 6-hydrogen-8-methyl derivatives endowed with good potency. The antitubercular activity also encompassed the bacteria in a non-replicating state (NRP-TB) with minimum inh...

journal_title：Chemical biology & drug design

authors： Tabarrini O,Sabatini S,Massari S,Pieroni M,Franzblau SG,Cecchetti V

更新日期：2012-11-01 00:00:00

abstract：:Methoxy-substituted chalcones, 3 were obtained using simple, efficient method from 2-naphtylethanone, 1 and aromatic aldehydes, 2. The in vitro cytotoxicity activities of the chalcones against a panel of three human cancer cell lines were explored. The tested compounds were found to possess significant cytotoxic activ...

journal_title：Chemical biology & drug design

authors： Ethiraj KR,Aranjani JM,Khan FR

更新日期：2013-12-01 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：:Bisphosphonates (BPs) have been commonly used in the treatment of osteolytic bone lesions, such as osteoporosis and osteogenesis imperfecta. However, serious side-effects can occur during the therapy. To search for novel potent BPs with lower side-effects, a series of imidazole-containing BPs (zoledronic acid [ZOL]; Z...

journal_title：Chemical biology & drug design

authors： Lin J,Peng Y,Liu Q,Li K,Lv G,Seimbille Y,Huang G,Gao F,Qiu L

更新日期：2021-01-01 00:00:00

abstract：:STAT3 is attractive target for development of anti-cancer therapeutics as it is implicated in nearly all forms of human tumors. To identify novel leads, we screened a combinatorial peptide library displayed on the surface of M13 bacteriophage. After three rounds of biopanning, a dodecapeptide with the YYVSWPPDMMHY seq...

journal_title：Chemical biology & drug design

authors： Ambaye ND,Yu HE

更新日期：2021-01-01 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：: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：:Endpoint methods using continuum-solvent models are widely used to estimate protein-ligand affinity. A recently developed method, MM/3D-RISM, estimates the solvation energy using statistical mechanics by 3D-RISM. This method is theoretically expected to accurately describe solvation effects and to also be less depende...

journal_title：Chemical biology & drug design

authors： Gohda K

更新日期：2018-10-01 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：:A series of N-aryl-2-arylthioacetamide derivatives (2-4) designed as non-nucleoside reverse transcriptase inhibitors was synthesized and evaluated for their inhibitory activity against HIV-1 (IIIB) replication in MT-4 cell cultures. The compounds 2-4 were performed by the reaction of thiols and 2-chloro-N-substituted-...

journal_title：Chemical biology & drug design

authors： Xiaohe Z,Yu Q,Hong Y,Xiuqing S,Rugang Z

更新日期：2010-10-01 00:00:00

abstract：:Combinatorial libraries continue to play a key role in drug discovery. To increase structural diversity, several experimental methods have been developed. However, limited efforts have been performed so far to quantify the diversity of the broadly used diversity-oriented synthetic libraries. Herein, we report a compre...

journal_title：Chemical biology & drug design

authors： López-Vallejo F,Nefzi A,Bender A,Owen JR,Nabney IT,Houghten RA,Medina-Franco JL

更新日期：2011-05-01 00:00:00

abstract：:Ecdysteroids initiate the molting process in insects by binding to the ecdysone receptor (EcR), which is a promising target for identifying insect growth regulators. This paper presents an in silico/in vitro screening procedure for identifying new EcR ligands. The three-step virtual screening procedure uses a three-di...

journal_title：Chemical biology & drug design

authors： Hu X,Ma X,Cui J,Liu H,Zhu B,Xie J,Liang P,Zhang L

更新日期：2021-01-01 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：:The study of protein-ligand interaction has been of a great interest in contemporary structural biology. The understanding of the nature of such interaction and determining the associated binding affinities are of utmost importance. Nuclear magnetic resonance has become a powerful tool in deriving information related ...

journal_title：Chemical biology & drug design

authors： Chandra K,Mustafi SM,Muthukumar S,Chary KV

更新日期：2011-04-01 00:00:00

abstract：:The NS5B RNA-dependent RNA polymerase (RdRP) is a promising therapeutic target for developing novel anti-hepatitis C virus (HCV) drugs. In this work, a combined molecular modeling study was performed on a series of 193 5-hydroxy-2H-pyridazin-3-one derivatives as inhibitors of HCV NS5B Polymerase. The best 3D-QSAR mode...

journal_title：Chemical biology & drug design

authors： Yu H,Fang Y,Lu X,Liu Y,Zhang H

更新日期：2014-01-01 00:00:00

abstract：:Transient receptor potential melastatin-2 (TRPM2) channel critical for monitoring internal body temperature is implicated in the pathological processes such as neurodegeneration. However, lacking selective and potent TRPM2 inhibitors impedes investigation and validation of the channel as a drug target. To discover nov...

journal_title：Chemical biology & drug design

authors： Luo X,Li M,Zhan K,Yang W,Zhang L,Wang K,Yu P,Zhang L

更新日期：2018-02-01 00:00:00

abstract：:GIIA secreted phospholipase A2 (GIIA sPLA2 ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA2 , we built 24 classification models by three machine learning algorithms including support vector machine (SVM), decision tree (DT), and random forest (RF) based on 452 ...

journal_title：Chemical biology & drug design

authors： Zhang S,Li Y,Qin Z,Tu G,Chen G,Yan A

更新日期：2019-05-01 00:00:00

abstract：:The TATA-binding protein (TBP) is a central transcription factor in eukaryotes that interacts with a large number of different transcription factors; thus, affecting these interactions will be lethal for any living being. In this work, we present the first structural and dynamic computational study of the surface prop...

journal_title：Chemical biology & drug design

authors： Santiago Á,Razo-Hernández RS,Pastor N

更新日期：2020-01-01 00:00:00

abstract：:This manuscript presents a method for pre-computing and storing molecular features or ''scaffolds'' that can be used for rapid clustering of diverse compound sets within the context of a relational database based on hierarchies of scaffold structures. In addition, a method for rapid structure-based profiling of a larg...

journal_title：Chemical biology & drug design

authors： Wilkens SJ

更新日期：2006-09-01 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：: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：: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：:To understand the protein transduction domain (PTD)-mediated protein transduction behavior and to explore its potential in delivering biopharmaceutic drugs, we prepared four TAT-EGFP conjugates: TAT(+)-EGFP, TAT(-)-EGFP, EGFP-TAT(+) and EGFP-TAT(-), where TAT(+) and TAT(-) represent the original and the reversed TAT s...

journal_title：Chemical biology & drug design

authors： Guo Q,Zhao G,Hao F,Guan Y

更新日期：2012-05-01 00:00:00

abstract：:Hormone replacement therapy has been a conventional treatment for postmenopausal symptoms in women. However, it has potential risks of breast and endometrial cancers. The aim of this study was to evaluate the oestrogenicity of a plant-based compound, mimosine, in MCF-7 cells by in silico model. Cell viability and prol...

journal_title：Chemical biology & drug design

authors： Huq AM,Wai LK,Rullah K,Mohd Aluwi MFF,Stanslas J,Jamal JA

更新日期：2019-03-01 00:00:00

abstract：:We previously designed and reported a novel class of drugs, namely hybrid peptides, which are chemically synthesized and composed of a targeted binding peptide and a lytic-type peptide containing cationic amino acid residues that cause cancer cell death. In the present study, we screened for peptides that bind to inte...

journal_title：Chemical biology & drug design

authors： Kurihara R,Horibe T,Shimizu E,Torisawa A,Gaowa A,Kohno M,Kawakami K

更新日期：2019-07-01 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：:Receptor-dependent four-dimensional quantitative structure-activity relationship (RD-4D-QSAR) studies were applied on a series of 21 peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) (Amino Acids, 20, 2001, 145). The RD-4D-QSAR (J Chem Inform Comp Sci, 43, 2003, 1591) approach can evalua...

journal_title：Chemical biology & drug design

authors： da Rocha Pita SS,Albuquerque MG,Rodrigues CR,Castro HC,Hopfinger AJ

更新日期：2012-05-01 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