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https://www.readbyqxmd.com/read/29778892/structure-based-design-of-novel-quinoxaline-2-carboxylic-acids-and-analogues-as-pim-1-inhibitors
#1
Bruno Oyallon, Marie Brachet-Botineau, Cédric Logé, Pascal Bonnet, Mohamed Souab, Thomas Robert, Sandrine Ruchaud, Stéphane Bach, Pascal Berthelot, Fabrice Gouilleux, Marie-Claude Viaud-Massuard, Caroline Denevault-Sabourin
We identified a new series of quinoxaline-2-carboxylic acid derivatives, targeting the human proviral integration site for Moloney murine leukemia virus-1 (HsPim-1) kinase. Seventeen analogues were synthesized providing useful insight into structure-activity relationships studied. Docking studies realized in the ATP pocket of HsPim-1 are consistent with an unclassical binding mode of these inhibitors. The lead compound 1 was able to block HsPim-1 enzymatic activity at nanomolar concentrations (IC50 of 74 nM), with a good selectivity profile against a panel of mammalian protein kinases...
May 11, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29778536/enhanced-pkmt-substrate-recognition-through-non-active-site-interactions
#2
Margarita Kublanovsky, Amir Aharoni, Dan Levy
Protein lysine methyltransferases (PKMTs) catalyze the methylation of lysine residues on many different cellular proteins. Despite extensive biochemical and structural studies, focusing on PKMT active site-peptide interactions, little is known regarding how PKMTs recognize globular substrates. To examine whether these enzymes recognize protein substrates through interactions that take place outside of the active site, we have measured SETD6 and SETD7 activity with both protein and peptide RelA substrate. We have utilized the MTase-Glo™ methyltransferase assay to measure the activity of SETD6 and SETD7 with the different RelA substrates and calculated the Michaelis-Menten (MM) parameters...
May 17, 2018: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/29777941/characterization-of-the-binding-of-a-novel-antitumor-drug-ibrutinib-with-human-serum-albumin-insights-from-spectroscopic-calorimetric-and-docking-studies
#3
Bin Tang, Peixiao Tang, Jiawei He, Hongqin Yang, Hui Li
Ibrutinib (IBR) is a novel Bruton's tyrosine kinase inhibitor and shows good efficacy for several B-cell malignancies. In the current study, the molecular mechanism of the interaction between IBR and the transport protein human serum albumin (HSA) was ascertained by spectroscopic, calorimetric, and docking studies. Detailed investigations on affinity parameter, binding model, conformational change, and site selectivity were implemented by receptor-based and ligand-based analysis. An unusual fluorescence co-quenching (mutual quenching) was observed in the binding of IBR to HSA, followed by a static mechanism...
May 16, 2018: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/29777928/binding-studies-of-triclocarban-with-bovine-serum-albumin-insights-from-multi-spectroscopy-and-molecular-modeling-methods
#4
Jiao Guan, Xin Yan, Yajing Zhao, Yinhe Sun, Xin Peng
The antimicrobial triclocarban (TCC) is frequently found in various personal care products (PCPs), and recent studies have demonstrated that it shows a high unintended biological activity on humans and wildlife. To evaluate the toxicity of TCC at the protein level, the effect of TCC on bovine serum albumin (BSA) has been investigated using various spectroscopic methods in combination with molecular modeling. Analysis of fluorescence quenching data of BSA revealed the formation of a ground state BSA-TCC complex with a binding constant of 2...
May 9, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29777900/material-basis-research-for-huangqi-jianzhong-tang-against-chronic-atrophic-gastritis-rats-through-integration-of-urinary-metabonomics-and-systemsdock
#5
Yuetao Liu, Wenqian Xu, GuoHong Wang, Xuemei Qin
ETHNOPHARMACOLOGICAL RELEVANCE: Huangqi Jianzhong Tang (HQJZ), a celebrated traditional Chinese medicine (TCM), is commonly used for treatment of chronic atrophic gastritis (CAG) in China. AIM OF THE STUDY: We aimed to screen out the material basis of HQJZ against CAG. MATERIALS AND METHODS: CAG rat model was constructed by alternant administrations of ammonia solution and sodium deoxycholate, and the hunger disorder method. Body weight, biochemical indexes and histopathological exam were used to evaluate the efficacy of HQJZ...
May 16, 2018: Journal of Ethnopharmacology
https://www.readbyqxmd.com/read/29777812/exploring-the-intermolecular-interactions-and-contrasting-binding-of-flufenamic-acid-with-hemoglobin-and-lysozyme-a-biophysical-and-docking-insight
#6
Sameer Shakeel Ansari, Imtiyaz Yousuf, Farukh Arjmand, Mohammad Khursheed Siddiqi, Saeeda Naqvi
The intermolecular interaction of flufenamic acid (Hfluf) with two model proteins i.e., hemoglobin and lysozyme was explored using fluorescence, UV-vis, circular dichroism, DLS, and molecular docking techniques. The corroborative spectroscopic techniques suggested efficient binding of Hfluf to both the proteins. The S-V plot in Hb-Hfluf system showed positive deviation highlighting the presence of both static and dynamic quenching. Hence, ground state complex model and sphere of action quenching model were used for the study...
May 16, 2018: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29777803/an-isolate-of-potato-virus-x-capsid-protein-from-n-benthamiana-insights-from-homology-modeling-and-molecular-dynamics-simulation
#7
Neda Esfandiari, Yahya Sefidbakht
Since Potato Virus X (PVX) is easily transmitted mechanically between their hosts, its control is difficult. We have previously reported new isolate of this virus (PVX-Iran, GenBank Accession number FJ461343). However, the molecular basis of resistance breaking activity and its relation to capsid protein structure are still not well-understood. SDS-PAGE, ELISA, Western blot and RT-PCR molecular examinations were performed on the inoculated plants Nicotiana benthamiana. The pathological symptoms were related to the PVX isolate...
May 16, 2018: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29777686/molecular-interactions-between-geobacter-sulfurreducens-triheme-cytochromes-and-the-redox-active-analogue-for-humic-substances
#8
Joana M Dantas, Marisa R Ferreira, Teresa Catarino, Oleksandr Kokhan, P Raj Pokkuluri, Carlos A Salgueiro
The bacterium Geobacter sulfurreducens can transfer electrons to the quinone moieties of humic substances or to anthraquinone-2,6-disulfonate (AQDS), a model for the humic acids. The reduced form of AQDS (AH2 QDS) can also be used as energy source G. sulfurreducens. Such bi-directional utilization of humic substances confers competitive advantages to these bacteria in Fe(III) enriched environments. Previous studies have shown that the triheme cytochrome PpcA from G. sulfurreducens has a bi-functional behavior toward the humic substance analogue...
May 16, 2018: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/29777335/a-trisubstituted-pyrazole-derivative-reduces-dmba-induced-mammary-tumor-growth-in-rats-by-inhibiting-estrogen-receptor-%C3%AE-expression
#9
Hanumappa Ananda, Kothanahally S Sharath Kumar, Muddenahalli S Sudhanva, Shobith Rangappa, Kanchugarakoppal S Rangappa
Aberrant expression of estrogen receptor alpha (ER-α) is observed in many pathological complications like breast cancer, endometrial cancer, and in osteoporosis. ER-α plays a vital role in the initiation and progression of breast cancer and confers chemo and radioresistance to the cancer cells by upregulating expression of anti-apoptotic proteins. The synthetic pyrazole derivative 3-(1-(4-bromophenyl)-5-phenyl-1H-pyrazol-3-yl)pyridine (compound 5d) displays significant cytotoxicity against mammary carcinoma cells...
May 18, 2018: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/29777330/down-regulating-il-6-gp130-targets-improved-the-anti-tumor-effects-of-5-fluorouracil-in-colon-cancer
#10
Sanhong Li, Jilai Tian, Hongming Zhang, Shoubing Zhou, Xiyong Wang, Lei Zhang, Jiapeng Yang, Zhigang Zhang, Zhenling Ji
Recent studies have confirmed that IL-6/GP130 targets are closely associated with tumor growth, metastasis and drug resistance. 5-Fluorouracil (5-FU) is the most common chemotherapeutic agent for colon cancer but is limited due to chemoresistance and high cytotoxicity. Bazedoxifene (BZA), a third-generation selective estrogen receptor modulator, was discovered by multiple ligand simultaneous docking and drug repositioning approaches to have a novel function as an IL-6/GP130 target inhibitor. Thus, we speculated that in colon cancer, the anti-tumor efficacy of 5-FU might be increased in combination with IL-6/GP130 inhibitors...
May 18, 2018: Apoptosis: An International Journal on Programmed Cell Death
https://www.readbyqxmd.com/read/29775968/in-silico-structure-prediction-and-inhibition-mechanism-studies-of-athda14-as-revealed-by-homology-modeling-docking-molecular-dynamics-simulation
#11
Ming-Lang Zhao, Wang Wang, Hu Nie, Sha-Sha Cao, Lin-Fang Du
Histone deacetylases (HDACs) play a significant role in the epigenetic mechanism by catalyzing deacetylation of lysine on histone in both animals and plants. HDACs involved in growth, development and response to stresses in plants. Arabidopsis thaliana histone deacetylase 14 (AtHDA14) is found to localize in the mitochondria and chloroplasts, and it involved in photosynthesis and melatonin biosynthesis. However, its mechanism of action was still unknowns so far. Therefore, in this study, we constructed AtHDA14 protein model using homology modeling method, validated using PROCHECK and presented using Ramachandran plots...
May 6, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29775725/anti-hepatitis-c-virus-activity-and-synergistic-effect-of-nymphaea-alba-extracts-and-bioactive-constituents-in-liver-infected-cells
#12
Sidra Rehman, Usman Ali Ashfaq, Bushra Ijaz, Sheikh Riazuddin
BACKGROUND: Without an effective vaccine, hepatitis C virus (HCV) remains a global threat, inflicting 170-300 million carriers worldwide at risk of cirrhosis and hepatocellular carcinoma (HCC). Though various direct acting antivirals have been redeemed the hepatitis C treatment, a few restraints persist including possible side effects, viral resistance emergence, excessive cost which restricts its availability to a common person. HYPOTHESIS: There is no preventive HCV vaccine available today so the discovery of potent antiviral natural flora and their bioactive constituents may help to develop preventive cures against HCV infection...
May 15, 2018: Microbial Pathogenesis
https://www.readbyqxmd.com/read/29772470/synthesis-molecular-docking-and-xanthine-oxidase-inhibitory-activity-of-5-aryl-1h-tetrazoles
#13
Itrat Fatima, Humaira Zafar, Khalid Mohammed Khan, Syed Muhammad Saad, Sumaira Javaid, Shahnaz Perveen, M Iqbal Choudhary
5-Aryl-1H-tetrazoles (1-24) were synthesized and screened for their xanthine oxidase (XO) inhibitory activity using allopurinol as standard inhibitor (IC50  = 2.0 ± 0.01 µM). Six compounds 3, 4, 5, 9, 21, and 24 exhibited significant to weak activities with IC50 values in the range of 7.4-174.2 µM. Active compounds were further subjected to kinetic and molecular docking studies to deduce their modes of inhibition, and to study their interactions with the protein (XO) at atomic level, respectively...
May 1, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29772469/synthesis-of-steroidal-imidazolidinthiones-as-potential-apoptotic-agents-investigation-by-theoretical-and-experimental-studies
#14
Ayaz Mahmood Dar, Rizwan Nabi, Shafia Mir, Manzoor Ahmad Gatoo, Shamsuzzaman, Shabir H Lone
New steroidal imidazolidinthione derivatives (4-6) were synthesized from steroidal thiosemicarbazones and dichloroethane. The synthesized compounds were characterized using spectral data analysis. Theoretical DFT involving B3LYP/6-31G∗∗ level of theory was employed to gain insights into the molecular structure of the target compounds. MEPS and FMO analysis were carried out. HOMO-LUMO energy gap was determined which helped to evaluate various global descriptors like hardness, chemical potential, electronegativity, nucleophilicity and electrophilicity index, etc...
May 2, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29772410/estrogenic-properties-of-coumarins-and-meroterpene-from-the-fruits-of-cullen-corylifolium-experimental-and-computational-studies
#15
Tiehua Zhang, Shuning Zhong, Ligang Hou, Tiezhu Li, XiaoJia Xing, Tianzhu Guan, Jie Zhang, Yongjun Wang
Coumarins and meroterpene from the fruits of Cullen corylifolium were evaluated for their ability to bind and activate human estrogen receptor α (hERα) by a combination of in vitro studies and molecular dynamics simulations. The recombinant hERα ligand binding domain (hERα-LBD) was produced in BL21 (DE3)pLysS and the fluorescence polarization (FP) assay was performed to determine the binding affinities of coumarins and meroterpene with receptor protein. These compounds displayed distinct binding potency toward hERα-LBD, generally increased with their increasing molecular length and Connolly solvent-excluded volume (CSEV)...
May 14, 2018: Phytochemistry
https://www.readbyqxmd.com/read/29771985/another-cat-and-mouse-game-deciphering-the-evolution-of-the-scgb-superfamily-and-exploring-the-molecular-similarity-of-major-cat-allergen-fel-d-1-and-mouse-abp-using-computational-approaches
#16
Rajesh Durairaj, Patrick Pageat, Cécile Bienboire-Frosini
The mammalian secretoglobin (SCGB) superfamily contains functionally diverse members, among which the major cat allergen Fel d 1 and mouse salivary androgen-binding protein (ABP) display similar subunits. We searched for molecular similarities between Fel d 1 and ABP to examine the possibility that they play similar roles. We aimed to i) cluster the evolutionary relationships of the SCGB superfamily; ii) identify divergence patterns, structural overlap, and protein-protein docking between Fel d 1 and ABP dimers; and iii) explore the residual interaction between ABP dimers and steroid binding in chemical communication using computational approaches...
2018: PloS One
https://www.readbyqxmd.com/read/29771922/enzyme-sequestration-by-the-substrate-an-analysis-in-the-deterministic-and-stochastic-domains
#17
Andreas Petrides, Glenn Vinnicombe
This paper is concerned with the potential multistability of protein concentrations in the cell. That is, situations where one, or a family of, proteins may sit at one of two or more different steady state concentrations in otherwise identical cells, and in spite of them being in the same environment. For models of multisite protein phosphorylation for example, in the presence of excess substrate, it has been shown that the achievable number of stable steady states can increase linearly with the number of phosphosites available...
May 17, 2018: PLoS Computational Biology
https://www.readbyqxmd.com/read/29770561/investigating-the-interaction-of-anticancer-drug-temsirolimus-with-human-transferrin-molecular-docking-and-spectroscopic-approach
#18
Anas Shamsi, Azaj Ahmed, Mohd Shahnawaz Khan, Fohad Mabood Husain, Samreen Amani, Bilqees Bano
In our present study, binding between an important anti renal cancer drug temsirolimus and human transferrin (hTF) was investigated employing spectroscopic and molecular docking approach. In the presence of temsirolimus, hyper chromaticity is observed in hTF in UV spectroscopy suggestive of complex formation between hTF and temsirolimus. Fluorescence spectroscopy revealed the occurrence of quenching in hTF in the presence of temsirolimus implying complex formation taking place between hTF and temsirolimus. Further, the mode of interaction between hTF and temsirolimus was revealed to be static by fluorescence quenching analysis at 3 different temperatures...
May 16, 2018: Journal of Molecular Recognition: JMR
https://www.readbyqxmd.com/read/29770277/a-strategy-to-find-novel-candidate-anti-alzheimer-s-disease-drugs-by-constructing-interaction-networks-between-drug-targets-and-natural-compounds-in-medical-plants
#19
Bi-Wen Chen, Wen-Xing Li, Guang-Hui Wang, Gong-Hua Li, Jia-Qian Liu, Jun-Juan Zheng, Qian Wang, Hui-Juan Li, Shao-Xing Dai, Jing-Fei Huang
Background: Alzheimer' disease (AD) is an ultimately fatal degenerative brain disorder that has an increasingly large burden on health and social care systems. There are only five drugs for AD on the market, and no new effective medicines have been discovered for many years. Chinese medicinal plants have been used to treat diseases for thousands of years, and screening herbal remedies is a way to develop new drugs. Methods: We used molecular docking to screen 30,438 compounds from Traditional Chinese Medicine (TCM) against a comprehensive list of AD target proteins...
2018: PeerJ
https://www.readbyqxmd.com/read/29770145/-%C3%AE-carboline-silver-compound-binding-studies-with-human-serum-albumin-a-comprehensive-multispectroscopic-analysis-and-molecular-modeling-study
#20
Ali Alsalme, Rais Ahmad Khan, Arwa M Alkathiri, Mohd Sajid Ali, Sartaj Tabassum, Mohammed Jaafar, Hamad A Al-Lohedan
β -Carbolines ( β Cs) belong to the naturally occurring alkaloid family, derived from 9H-pyrido[3,4-b]indole, also known as norharmane (Hnor). Knowing the importance of the β Cs alkaloid family in biological processes, a comprehensive binding study is reported of four Ag(I) compounds containing the ligand Hnor and having different counteranions, namely, NO3 - , ClO4 - , BF4 - , and PF6 - , with human serum albumin (HSA) as a model protein. Different approaches like UV-visible, fluorescence spectroscopy, circular dichroism (CD), and molecular docking studies have been used for this purpose...
2018: Bioinorganic Chemistry and Applications
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