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Chemical Biology & Drug Design

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https://www.readbyqxmd.com/read/29222847/synthesis-of-novel-norsufentanil-analogues-via-a-four-component-ugi-reaction-and-in-vivo-docking-and-qsar-studies-of-their-analgesic-activity
#1
Majid Nami, Peyman Salehi, Minoo Dabiri, Morteza Bararjanian, Sajjad Gharaghani, Mona Khoramjouy, Ahmed Al-Harrasi, Mehrdad Faizi
Novel substituted amino acid tethered norsufentanil derivatives were synthesized by the four-component Ugi reaction. Norsufentanil was reacted with succinic anhydride to produce the corresponding carboxylic acid. The resulting carboxylic acid has undergone a multicomponent reaction with different aldehydes, amines, and isocyanides to produce a library of the desired compounds. In all cases, amide bond rotation was observed in the NMR spectra. In vivo analgesic activity of the synthesized compounds was evaluated by a tail flick test...
December 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29220872/new-hydrazide-hydrazones-of-isonicotinic-acid-synthesis-lipophilicity-and-in-vitro-antimicrobial-screening
#2
Łukasz Popiołek, Anna Biernasiuk, Anna Berecka, Anna Gumieniczek, Anna Malm, Monika Wujec
This paper describes the synthesis, lipophilicity and in vitro antimicrobial assays of 15 new hydrazide-hydrazones of isonicotinic acid. New derivatives were obtained on the basis of the condensation reaction of isonicotinic acid hydrazide with different aromatic aldehydes. The chemical structure of synthesized compounds was confirmed by spectral methods. Experimental lipophilicity of new isonicotinic acid derivatives was determined using reversed-phase thin-layer chromatography. All synthesized compounds were subjected to in vitro antimicrobial assays against reference strains of Gram-positive bacteria, Gram-negative bacteria and fungi belonging to Candida spp...
December 8, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29197162/design-synthesis-and-cytotoxic-evaluation-of-novel-furo-2-3-b-quinoline-derivatives
#3
LETTER
Bing Wang, Qiangqiang Li, Wei Shi, Li Chen, Jianbo Sun
A number of novel furo[2,3-b]quinoline derivatives were designed and synthesized by introducing benzyl ether, benzoate and benzenesulfonate to 6-position of furo[2,3-b]quinoline and their chemical structures were confirmed by ESI-MS, 1 H NMR and 13 C NMR spectra. All target compounds were evaluated in vitro against four human cancer cell lines (HCT-116, MCF-7, U2OS and A549) by MTT method. Cytotoxic assay showed that compounds 8a, 8e, 10a, 10b and 10c exhibited more potent cytotoxicities compared to 2-bromine-6-hydroxyfuro-[2,3-b]quinoline (7)...
December 1, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29197158/design-synthesis-and-molecular-docking-studies-of-n-9-10-anthraquinone-2-carbonyl-amino-acid-derivatives-as-xanthine-oxidase-inhibitors
#4
Ting-Jian Zhang, Song-Ye Li, Wei-Yan Yuan, Yi Zhang, Fan-Hao Meng
A series of N-(9,10-anthraquinone-2-carbonyl)amino acid derivatives (1a-j) was designed and synthesized as novel XO inhibitors. Among them, the L/D-phenylalanine derivatives (1d and 1i) and the L/D-tryptophan derivatives (1e and 1j) were effective with micromolar level potency. In particular, the L-phenylalanine derivative 1d (IC50 = 3.0 μM) and the D-phenylalanine derivative 1i (IC50 = 2.9 μM) presented the highest potency, and were both more potent than the positive control allopurinol (IC50 = 8.1 μM)...
December 1, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29194979/synthesis-adenosine-receptor-binding-and-molecular-modeling-studies-of-novel-thieno-2-3-d-pyrimidine-derivatives
#5
LETTER
Pran Kishore Deb, Raghuprasad Mailavaram, Balakumar Chandrasekaran, Venkata Rao Kaki, Rajwinder Kaur, Sonja Kachler, Karl-Norbert Klotz, Raghuram Rao Akkinepally
A series of new molecules containing a thieno[2,3-d]pyrimidine scaffold was synthesized and characterized by adopting an efficient synthetic scheme. The effect of a free or substituted amino group at 2-position as well as an oxo-group, imidazole or 1,2,4-triazole ring at 4-position of the scaffold on the affinity and selectivity towards adenosine receptors (ARs) were evaluated. Compounds 17-19 with a free amino group at 2-position along with the presence of an imidazole/1,2,4-triazole ring at 4-position of the scaffold showed selective binding affinities for hA2A AR whereas carbamoylation of the amino group at 2-position (in presence of an oxo-group at 4-position of the scaffold) increased the affinity and selectivity of certain compounds (7-10) for hA3 AR...
December 1, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29193880/octyl-ester-of-ginsenoside-compound-k-as-novel-anti-hepatoma-compound-synthesis-and-evaluation-on-murine-h22-cells-in-vitro-and-in-vivo
#6
LETTER
Jingang Hou, Jianjie Xue, Xinghua Zhao, Zi Wang, Wei Li, Xindian Li, Yinan Zheng
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 liver longer than M1. The present study reported a synthetic method of M1-O, a mono octyl ester of M1, and evaluated the anticancer property against murine H22 cell both in vitro and in vivo. As a result, both M1 and M1-O showed a dose-dependent manner in cytotoxicity assay in vitro...
November 29, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29164806/enhanced-cytotoxicity-and-apoptosis-by-raloxifene-in-combination-with-estrogen-and-methotrexate-in-human-endometrial-stromal-thesc-cells
#7
Ivana Nikolic, Marija Andjelkovic, Milan Zaric, Ivanka Zelen, Zoran Milosavljevic, Petar Canovic, Marina Mitrovic
Endometrial hyperplasia is a condition that may lead to the development of endometrial carcinoma. Initially, changes of the endometrium are caused by the estrogen's hyperstimulation that may lead to the development of an irregular bleeding and the infertility problems. Therapy of endometrial hyperplasia's is limited to medical and surgical approaches. During the past decade, the new types of drugs were developed for the treatment of the endometrial hyperplasia. Here, for the first time, we investigated the cytotoxic effects of the various combinations of estrogen, raloxifene and methotrexate in human ThESC cell line as a possible potential treatment of the endometrial hyperplasia...
November 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29164779/characterization-of-the-interaction-forces-in-a-drug-carrier-complex-of-doxorubicin-with-a-drug-binding-peptide
#8
Gergana Gocheva, Nina Ilieva, Kalina Peneva, Anela Ivanova
Polypeptide-based materials are used as building blocks for drug delivery systems aimed at toxicity decrease of chemotherapeutics. A molecular-level approach is adopted for investigating the non-covalent interactions between doxorubicin and a recently synthesized drug-binging peptide as a key part of a system for delivery to neoplastic cells. MD simulations in aqueous solution at room and body temperature are applied to investigate the structure and the binding modes within the drug-peptide complex. The tryptophans are outlined as the main chemotherapeutic adsorption sites and the importance of their placement in the peptide sequence is highlighted...
November 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29143485/synthesis-molecular-modeling-and-biological-evaluation-of-4-5-aryl-3-thiophen-2-yl-4-5-dihydro-1h-pyrazol-1-yl-benzenesulfonamides-towards-acetylcholinesterase-carbonic-anhydrase-i-and-ii-enzymes
#9
Cem Yamali, Halise Inci Gul, Abdulilah Ece, Parham Taslimi, Ilhami Gulcin
In the present study, 4-[5-aryl-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl] benzenesulfonamides were synthesized and inhibition effects on AChE, hCA I and hCA II were evaluated. Ki values of the compounds towards hCA I were in the range of 24.2±4.6-49.8±12.8 nM while they were in the range of 37.3±9.0-65.3±16.7 nM towards hCA II. Ki values of the Acetazolamide were 282.1±19.7 nM and 103.60±27.6 nM towards both isoenzymes, respectively. The compounds inhibited AChE with Ki in the range of 22.7±10.3-109...
November 16, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29143468/predictive-qsar-modeling-study-on-berberine-derivatives-with-hypolipidemic-activity
#10
Pan Yu, Dongdong Li, Junjun Ni, Linguo Zhao, Gang Ding, Zhenzhong Wang, Wei Xiao
Berberine (BBR) isolated from a Chinese herb, is identified as a new cholesterol-lowering small molecule, and hundreds of berberine derivatives have been obtained for optimization of their hypolipidemic activities in recent years. However, so far there is no available quantitative structure-activity relationship (QSAR) model used for the development of novel BBR analogs with hypolipidemic activities, mainly due to lack of lipid-lowering molecular mechanisms and target identification of BBR. In this paper, the tactics using ligand efficiency indices instead of pIC50 as the activity could be adopted for the development of BBR QSAR models...
November 16, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29139214/a-theoretical-insight-into-selectivity-of-inhibitors-toward-two-domains-of-bromodomain-containing-protein-4-using-molecular-dynamics-simulations
#11
Jing Su, Xinguo Liu, Shaolong Zhang, Fangfang Yan, Qinggang Zhang, Jianzhong Chen
Bromodomains (BRDs) have been an attractive candidate for development of efficient inhibitors toward gene transcription. Molecular dynamics (MD) simulations followed by principal component (PC) analysis were performed to investigate binding selectivity of inhibitors RVX297, BSP, JQ1, SF2523 and CPD2 toward two domains (BD1 and BD2) of bromodomain-containing protein 4 (BRD4). The results show that inhibitor bindings exert different effect on motions of the BC-loops in BD1 and BD2. The rank of binding free energies calculated by using molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method agrees with the one determined by experiment...
November 15, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29139200/allosteric-mechanism-of-quinoline-inhibitors-for-hiv-rt-associated-rnase-with-md-simulation-and-dynamics-fluctuation-network
#12
Yi Cai, Hao Liu, Haifeng Chen
The human immunodeficiency virus (HIV) is a retrovirus which infects T lymphocyte of human body and causes Immunodeficiency. Reverse transcriptase inhibitors (RTIs) can inhibit some functions of RT, preventing virus synthesis (double-stranded DNA), so that HIV virus replication can be reduced. Experimental results indicate a series of benzimidazole-based inhibitors which target HIV RT-associate RNase to inhibit the reverse transcription of HIV virus. However, the allosteric mechanism is still unclear. Here, molecular dynamics simulations and dynamics fluctuation network analysis were used to reveal the binding mode between the inhibitors and RT-associate RNase...
November 15, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29139199/in-silico-ligand-based-modeling-of-hbace-1-inhibitors
#13
Govindan Subramanian, Gennady Poda
Alzheimer's disease (AD) is a chronic neurodegenerative disease affecting more than 30 million people worldwide. Development of small molecule inhibitors of human β-secretase 1 (hBACE-1) is being the focus of pharmaceutical industry for the past 15-20 years. Here, we successfully applied multiple ligand-based in silico modeling techniques to understand the inhibitory activities of a diverse set of small molecule hBACE-1 inhibitors reported in the scientific literature. Strikingly, the use of only a small subset of 230 (13%) molecules allowed us to develop quality models that performed reasonably well on the validation set of 1476 (87%) inhibitors...
November 15, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29136341/photodynamic-therapy-and-nuclear-imaging-activities-of-zinc-phthalocyanine-integrated-tio2-nanoparticles-in-breast-and-cervical-tumors
#14
Fatma Yurt, Kasim Ocakoglu, Mine Ince, Suleyman Gokhan Colak, Ozge Er, Hale Melis Soylu, Cumhur Gunduz, Cıgır Biray Avci, Cansu Caliskan Kurt
In recent years, phthalocyanines (Pcs) have been widely used as photosensitizer in photodynamic therapy applications. Because of their strong absorptions in the near-infrared region (640-700 nm). The integration of phthalocyanine derivatives to a nanoparticle is expected to be efficient way to improve the activity of the photosensitizer on the targeted tissue. It is known that the integrated molecules not only show better accumulation on tumor tissue but also reduce toxicity in healthy tissues. In this study, the ZnPc molecule was synthesized and integrated to the TiO2 nanoparticle, to investigate the potential of PDT and its cytotoxicity...
November 14, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29134764/peptides-derived-from-histidine-and-methionine-rich-regions-of-copper-transporter-1-exhibit-anti-angiogenic-property-by-chelating-extracellular-cu
#15
Iyer Gomathy Narayanan, K N Sulochana
Angiogenesis is a process of synthesis of new blood vessels from pre-existing vasculature. Copper (Cu) as a micronutrient is important to many proteins for their physiological roles. Cu is transported by ceruloplasmin from liver to other parts of the body. Copper transporter 1 (CTR1) is a transmembrane protein which participitate in Cu transport across the cell. It is also known to be involved in angiogenesis. In this study, we have designed three peptides from copper binding regions of CTR1 which are rich in histidine and methionine...
November 14, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29130630/a-structure-based-strategy-toward-the-development-of-novel-candidates-for-antimycobacterial-activity-synthesis-biological-evaluation-and-docking-study
#16
Linhu Li, Yuanyuan Jin, Bin Wang, Zhaoyong Yang, Mingliang Liu, Huiyuan Guo, Jun Zhang, Yu Lu
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 the current study, a series of isoniazid/ethambutol/pyrazinamide -quinoline conjugates based on the structures of Bedaquiline were designed and synthesized. Biological activity tests revealed that some of isoniazid/ethambutol-quinoline conjugates have useful antibiotic activity against MTB H37Rv (MIC: 2...
November 11, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29130625/comparative-evaluation-of-68-ga-labeled-nodaga-dotaga-and-hbed-cc-conjugated-cngr-peptide-chelates-as-tumor-targeted-molecular-imaging-probes
#17
Drishty Satpati, Rohit Sharma, Haladhar Dev Sarma, Ashutosh Dash
The biological behavior of (68) Ga-based radiopharmaceuticals can be significantly affected by the chelators' attributes (size, charge, lipophilicity). Thus this study aimed at examining the influence of three different chelators, DOTAGA, NODAGA and HBED-CC on the distribution pattern of (68) Ga-labeled NGR peptides targeting CD13 receptors. (68) Ga-DOTAGA-c(NGR), (68) Ga-NODAGA-c(NGR) and (68) Ga-HBED-CC-c(NGR) were observed to be hydrophilic with respective log P values being -3.5±0.2, -3.3±0.08 and -2...
November 11, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29130602/synthetic-piperine-amide-analogues-with-antimycobacterial-activity
#18
Irena Philipova, Violeta Valcheva, Rositsa Mihaylova, Mina Mateeva, Irini Doytchinova, Georgi Stavrakov
Piperine amide analogues are synthesized by replacement of the piperidine moiety with different types of cyclic amines, including adamantyl and monoterpene derived fragments. The compounds are screened for activity against Mycobacterium tuberculosis H37Rv. The most potent compounds are the 1-adamantyl and the monoterpene derived hybrids, which combine nanomolar antimycobacterial activity with low cytotoxicity against human cells. The presence of quaternary carbon atom as main structural requirement for anti-TB activity is pointed out by a QSAR study...
November 11, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29130595/naphthoquinones-a-continuing-source-for-discovery-of-therapeutic-antineoplastic-agents
#19
REVIEW
Han-Yue Qiu, Peng-Fei Wang, Hong-Yan Lin, Cheng-Yi Tang, Hai-Liang Zhu, Yong-Hua Yang
Naturally occurring naphthoquinones, usually in forms of botanical extracts, have been implicated with human life since ancient time, far earlier than their isolation and identification in modern era. The long use history of naphthoquinones has witnessed their functional shift from the original purposes as dyes and ornaments towards medicinal benefits. Hitherto, numerous studies have been carried out to elucidate the pharmacological profile of both natural and artificial naphthoquinones. A number of entities have been identified with promising therapeutic potential...
November 11, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29120536/discovery-of-a-novel-class-of-pyridine-derivatives-that-selectively-inhibits-mutant-isocitrate-dehydrogenase-2
#20
Fangying Wang, Zhuolin Li, Tao Zhang, Guoyi Yan, Mingxing Hu, Lifeng Zhao, Yinglan Zhao, Yuanwei Chen
Current paper presents synthesis and Structure-Activity Relationship of pyridine derivatives as inhibitors of mutant isocitrate dehydrogenase 2 (IDH2). A series of 2,4,6-trisubsitituted pyridine derivatives have been prepared and evaluated in vitro. Among these compounds, 14n exhibited excellent inhibition activity with the IC50 of 54.6 nM, which is approximately 1-fold improvement compared to drug candidate AG-221 (Enasidenib) that is in Phase III trial. Exquisite selectivity of 14n for IDH2 R140Q mutant isoform was demonstrated by the poor activity against the wild-type IDH1 and IDH2...
November 9, 2017: Chemical Biology & Drug Design
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