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Molecular docking

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https://www.readbyqxmd.com/read/28434063/constrained-photophysics-of-5-7-dimethoxy-2-3-4-9-tetrahydro-1h-carbazol-1-one-in-the-bioenvironment-of-serum-albumins-a-spectroscopic-endeavour-supported-by-molecular-docking-analysis
#1
Amrit Krishna Mitra, Abhishek Sau, Uttam Pal, Chandan Saha, Samita Basu
This paper vividly indicates that steady state as well as time-resolved fluorescence techniques can serve as highly sensitive monitors to explore the interactions of 5,7-dimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one with model transport proteins, bovine serum albumin (BSA) and human serum albumin (HSA). Besides these, we have used fluorescence anisotropy study to assess the degree of restrictions imparted by the micro-environments of serum albumins. Again, to speculate the triplet excited state interaction between such fluorophore and albumin proteins (BSA& HSA), laser flash-photolysis experiments have been carried out...
April 22, 2017: Journal of Fluorescence
https://www.readbyqxmd.com/read/28433680/organocatalyzed-and-mechanochemical-solvent-free-synthesis-of-novel-and-functionalized-bis-biphenyl-substituted-thiazolidinones-as-potent-tyrosinase-inhibitors-sar-and-molecular-modeling-studies
#2
Sadaf Mutahir, Muhammad Asim Khan, Islam Ullah Khan, Muhammad Yar, Muhammad Ashraf, Sidra Tariq, Ren-Long Ye, Bao-Jing Zhou
Eluding the involvement of solvents in organic synthesis and introducing environment friendly procedures can control environmental problems. A facile and an efficient solvent free mechanochemical method (grinding) is achieved to synthesize novel bis-biphenyl substituted thiazolidinones using non-toxic and cheap N-acetyl glycine (NAG). Organocatalytic condensation of a series of Schiff's bases bearing different substituents with thioglycolic acid produces a variety of thiazolidinones derivatives in good to excellent yield...
April 13, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28433056/discriminative-sensing-of-dopa-enantiomers-by-cyclodextrin-anchored-graphene-nanohybrids
#3
Salih Ates, Erhan Zor, Ilker Akin, Haluk Bingol, Sabri Alpaydin, Emine G Akgemci
Discriminative sensing of chiral species with a convenient and robust system is a challenge in chemistry, pharmaceutics and particularly in biomedical science. Advanced nanohybrid materials for discrimination of these biologically active molecules can be developed by combination of individual obvious advantages of different molecular scaffolds. Herein, we report on the comparison of the performance of cyclodextrin functionalized graphene derivatives (x-CD/rGO, x: α-, β-, γ-) for discrimination of DOPA enantiomers...
June 1, 2017: Analytica Chimica Acta
https://www.readbyqxmd.com/read/28432980/discovery-of-potential-inhibitor-against-human-acetylcholinesterase-a-molecular-docking-and-molecular-dynamics-investigation
#4
Surya Pratap Singh, Dwijendra Gupta
Alzheimer's disease (AD) is a progressive neurodegenerative disease of central nervous system among elderly people. Human acetylcholinesterase (hAChE), an important enzyme in neuronal signaling, is responsible for the degradation of acetylcholine which in turn prevents the post synaptic signal transmissions. hAChE has been an attractive target of drug discovery for the search of therapeutics against AD. In the recent past hAChE has become hot target for the investigation of new potential therapeutics. We performed virtual screening of entire database against hAChE...
April 12, 2017: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28432945/exploring-isoxsuprine-hydrochloride-binding-with-human-serum-albumin-in-the-presence-of-folic-acid-and-ascorbic-acid-using-multispectroscopic-and-molecular-modeling-methods
#5
Fereshteh Shiri, Somaye Shahraki, Amin Shahriyar, Mostafa Heidari Majd
Isoxsuprine hydrochloride (vasodilator drug), folic acid and ascorbic acid are medicines which can be utilized alone or simultaneously by pregnant women. In the present work the competitive binding of isoxsuprine hydrochloride (ISO) with human serum albumin (HSA) in the absence and presence of folic acid (FOL) and ascorbic acid (AS) was investigated using different spectroscopic probes and molecular docking studies. The results of fluorescence suggested that isoxsuprine alone or in the presence of ascorbic acid can bind to HSA and quench the fluorescence of HSA with static mechanism but For HSA-folic acid-isoxsuprine system, dynamic type of quenching mechanisms is involved...
April 11, 2017: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/28432633/synthesis-spectral-properties-and-dft-calculations-of-new-ruthenium-ii-polypyridyl-complexes-dna-binding-affinity-and-in-vitro-cytotoxicity-activity
#6
Rajender Reddy Mallepally, Nagamani Chintakuntla, Venkat Reddy Putta, Nagasuryaprasad K, Ravi Kumar Vuradi, Madhuri P, Satyanarayana Singh S, Ramesh Kumar Chitumalla, Joonkyung Jang, Nagababu Penumaka, Satyanarayana Sirasani
In this paper a novel ligand debip (2-(4-N,N-diethylbenzenamine)1H-imidazo[4,5-f] [1, 10]phenanthroline) and its Ru(II) polypyridyl complexes [Ru(L)2(debip)](2+), (L = phen (1), bpy (2) and dmb (3)) have been synthesized and characterized by spectroscopic techniques. The DNA binding studies for all these complexes were examined by absorption, emission, quenching studies, viscosity measurements and cyclic voltammetry. The light switching properties of complexes 1-3 have been evaluated. Molecular docking, Density Functional Theory (DFT) and time dependent DFT calculations were performed...
April 22, 2017: Journal of Fluorescence
https://www.readbyqxmd.com/read/28432535/exploring-the-carbamazepine-interaction-with-human-pregnane-x-receptor-and-effect-on-abcc2-using-in-vitro-and-in-silico-approach
#7
Gurpreet K Grewal, Khuraijam D Singh, Neha Kanojia, Chitra Rawat, Samiksha Kukal, Ajay Jajodia, Anshika Singhal, Richa Misra, Selvaraman Nagamani, Karthikeyan Muthusamy, Ritushree Kukreti
PURPOSE: Over expression of ATP-binding cassette transporters is considered one of the major reasons for non-responsiveness to antiepileptic drugs. Carbamazepine (CBZ), one of first line antiepileptic drug is known to influence ABCC2 expression but its exact molecular mechanism is unknown. METHODS: We investigated the effect of CBZ on expression of ABCC2 and pregnane X receptor (PXR) in HepG2 cell line and compared with hyperforin (agonist of PXR) and ketoconazole (antagonist of PXR) through realtime PCR and western blot assay...
April 21, 2017: Pharmaceutical Research
https://www.readbyqxmd.com/read/28431881/design-and-synthesis-of-1-2-3-triazolo-phenanthrene-hybrids-as-cytotoxic-agents
#8
Niggula Praveen Kumar, Shalini Nekkanti, S Sujana Kumari, Pankaj Sharma, Nagula Shankaraiah
A series of new 1,2,3-triazolo-phenanthrene hybrids has been synthesized by employing Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC) reaction. These compounds were evaluated for their in vitro cytotoxic potential against various human cancer cell lines viz. lung (A549), prostate (PC-3 and DU145), gastric (HGC-27), cervical (HeLa), triple negative breast (MDA-MB-231, MDA-MB-453) and breast (BT-549, 4T1) cells. Among the tested compounds, 7d displayed highest cytotoxicity against DU145 cells with IC50 value of 1...
April 7, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28431353/discovery-of-potential-anticancer-multi-targeted-ligustrazine-based-cyclohexanone-and-oxime-analogs-overcoming-the-cancer-multidrug-resistance
#9
Gao-Feng Zha, Hua-Li Qin, Bahaa G M Youssif, Muhammad Wahab Amjad, Maria Abdul Ghafoor Raja, Ahmed H Abdelazeem, Syed Nasir Abbas Bukhari
The drug research and development nowadays is focusing on multi-target drugs. In the treatment of cancer, therapies using drugs inhibiting one numerous targets signify a novel viewpoint. In comparison with traditional therapy, multi-targeted drugs directly aim cell subpopulations which are involved in progression of tumor. The current study comprises the synthesis of 34 novel ligustrazine-containing α, β-unsaturated carbonyl-based compounds and oximes. The growth of 5 various cancer cell types was strongly inhibited by ligustrazine-containing oximes as revealed by biological evaluation...
April 14, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28431341/eco-friendly-synthesis-of-novel-cyanopyridine-derivatives-and-their-anticancer-and-pim-1-kinase-inhibitory-activities
#10
Khaled A M Abouzid, Ghada H Al-Ansary, Abeer M El-Naggar
Targeting Pim-1 kinase recently proved to be profitable for conquering cancer proliferation. In the current study, we report the design, synthesis and biological evaluation of two novel series of 2-amino cyanopyridine series (5a-g) and 2-oxocyanopyridine series (6a-g) targeting Pim-1 kinase. All of the newly synthesized compounds were evaluated for their in vitro anticancer activity against a panel of three cell lines, namely, the liver cancer cell line (HepG2), the colon cancer cell line (HCT-116) and the breast cancer cell line (MCF-7)...
April 14, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28431339/novel-coumarin-and-quinolinone-based-polycycles-as-cell-division-cycle-25-a-and-c-phosphatases-inhibitors-induce-proliferation-arrest-and-apoptosis-in-cancer-cells
#11
Clemens Zwergel, Brigitte Czepukojc, Emilie Evain-Bana, Zhanjie Xu, Giulia Stazi, Mattia Mori, Alexandros Patsilinakos, Antonello Mai, Bruno Botta, Rino Ragno, Denise Bagrel, Gilbert Kirsch, Peter Meiser, Claus Jacob, Mathias Montenarh, Sergio Valente
Cell division cycle phosphatases CDC25 A, B and C are involved in modulating cell cycle processes and are found overexpressed in a large panel of cancer typology. Here, we describe the development of two novel quinone-polycycle series of CDC25A and C inhibitors on the one hand 1a-k, coumarin-based, and on the other 2a-g, quinolinone-based, which inhibit either enzymes up to a sub-micro molar level and at single-digit micro molar concentrations, respectively. When tested in six different cancer cell lines, compound 2c displayed the highest efficacy to arrest cell viability, showing in almost all cell lines sub-micro molar IC50 values, a profile even better than the reference compound NCS95397...
April 10, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28431312/melatonin-charge-transfer-complex-with-2-3-dichloro-5-6-dicyano-1-4-benzoquinone-molecular-structure-dft-studies-thermal-analyses-evaluation-of-biological-activity-and-utility-for-determination-of-melatonin-in-pure-and-dosage-forms
#12
Gehad G Mohamed, Maher M Hamed, Nadia G Zaki, Mohamed M Abdou, Marwa El-Badry Mohamed, Abanoub Mosaad Abdallah
A simple, accurate and fast spectrophotometric method for the quantitative determination of melatonin (ML) drug in its pure and pharmaceutical forms was developed based on the formation of its charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as an electron acceptor. The different conditions for this method were optimized accurately. The Lambert-Beer's law was found to be valid over the concentration range of 4-100μgmL(-1) ML. The solid form of the CT complex was structurally characterized by means of different spectral methods...
April 4, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28431242/structural-and-functional-analysis-of-a-%C3%AE-2-adrenergic-receptor-complex-with-grk5
#13
Konstantin E Komolov, Yang Du, Nguyen Minh Duc, Robin M Betz, João P G L M Rodrigues, Ryan D Leib, Dhabaleswar Patra, Georgios Skiniotis, Christopher M Adams, Ron O Dror, Ka Young Chung, Brian K Kobilka, Jeffrey L Benovic
The phosphorylation of agonist-occupied G-protein-coupled receptors (GPCRs) by GPCR kinases (GRKs) functions to turn off G-protein signaling and turn on arrestin-mediated signaling. While a structural understanding of GPCR/G-protein and GPCR/arrestin complexes has emerged in recent years, the molecular architecture of a GPCR/GRK complex remains poorly defined. We used a comprehensive integrated approach of cross-linking, hydrogen-deuterium exchange mass spectrometry (MS), electron microscopy, mutagenesis, molecular dynamics simulations, and computational docking to analyze GRK5 interaction with the β2-adrenergic receptor (β2AR)...
April 20, 2017: Cell
https://www.readbyqxmd.com/read/28430601/growth-suppressive-activity-of-raloxifene-on-liver-cancer-cells-by-targeting-il-6-gp130-signaling
#14
Yina Wang, Haiyan Ma, Chongqiang Zhao, Tianshu Liu, Dan Yan, David Jou, Huameng Li, Cuntai Zhang, Jiagao Lü, Chenglong Li, Jiayuh Lin, Sheng Li, Li Lin
BACKGROUND: Interleukin-6 (IL-6) is a multifunctional cytokine, which is involved in the regulation of differentiation and growth of certain types of tumor cells. Constitutive activation of Signal Transducer and Activator of Transcription 3 (STAT3) induced by IL-6 is frequently detected in liver cancer and has emerged as a viable molecular target for liver cancer treatment. However, few inhibitors targeting up-streams of STAT3 are available for the therapy of liver cancer. We reported the discovery of EVISTA (Raloxifene HCl) as novel inhibitor of IL-6/GP130 protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning...
April 6, 2017: Oncotarget
https://www.readbyqxmd.com/read/28429871/potentiation-of-antibiotic-against-psedomonas-aeruginosa-biofilm-a-study-with-plumbagin-and-gentamicin
#15
Priya Gupta, Arpita Sarkar, Padmani Sandhu, Akshay Daware, Manash C Das, Yusuf Akhter, Surajit Bhattacharjee
AIM: Pseudomonas aeruginosa is one of the fatal biofilm forming pathogens which pose to be a problem in clinical infections, contamination of food and marine ecosystems. In this report a napthoquinone - Plumbagin has been explored for its antimicrobial (antibacterial and antibiofilm) activity against P. aeruginosa biofilm. The ability of Plumbagin to enhance the bioactivity of a known broad spectrum antibiotic was further assayed by combining the sub-MIC doses of Plumbagin with sub-MIC doses of Gentamicin against P...
April 21, 2017: Journal of Applied Microbiology
https://www.readbyqxmd.com/read/28429758/intracellular-lipid-binding-protein-family-diversity-from-oyster-crassostrea-gigas-genomic-and-structural-features-of-invertebrate-lipid-transporters
#16
Guilherme de Toledo-Silva, Guilherme Razzera, Flavia Lucena Zacchi, Nestor Cubas Wendt, Jacó Joaquim Mattos, Afonso Celso Dias Bainy
Intracellular lipid binding proteins (iLBPs) play a role in the transport and cellular uptake of fatty acids and gene expression regulation. The aim of this work was to characterize the iLBP gene family of the Pacific oyster Crassostrea gigas, one of the most cultivated marine bivalves in the world, using bioinformatics and molecular biology approaches. A total of 26 different iLBPs transcripts were identified in the Pacific oyster genome, including alternative splicing and gene duplication events. The oyster iLBP gene family seems to be more expanded than in other invertebrates...
April 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28429673/hydroxytyrosol-attenuates-lps-induced-acute-lung-injury-in-mice-by-regulating-autophagy-and-sirtuin-expression
#17
X Yang, T Jing, Y Li, Y He, B Wang, W Zhang, Y Xiao, W Wang, J Zhang, J Wei, R Lin
BACKGROUND: Recently, the effects of hydroxytyrosol on autophagy during acute lung injury (ALI) have drawn increasing attention. OBJECTIVE: We explored the underlying molecular mechanisms by which hydroxytyrosol exerts its anti-inflammatory effects in a murine model of ALI by up-regulating autophagy. METHODS: Male BALB/c mice, challenged with intranasal instillations of LPS, were treated with or without hydroxytyrosol (HT, 100 mg/kg, intragastrically) 1 h prior to LPS exposure...
April 21, 2017: Current Molecular Medicine
https://www.readbyqxmd.com/read/28429536/%C3%AE-mangostin-decreases-%C3%AE-amyloid-peptides-production-via-modulation-of-amyloidogenic-pathway
#18
Lan-Xue Zhao, Yan Wang, Ting Liu, Yan-Xia Wang, Hong-Zhuan Chen, Jian-Rong Xu, Yu Qiu
AIMS: β-amyloid (Aβ) aggregation and deposition play a central role in the pathogenic process of Alzheimer's disease (AD). α-Mangostin (α-M), a polyphenolic xanthone, have been shown to dissociate Aβ oligomers. In this study, we further investigated the effect of α-M on Aβ production and its molecular mechanism. METHODS: The Aβ and soluble amyloid precursor protein α (sAPPα) in culture medium of cortical neurons were measured by ELISA. The activities of α-, β-, and γ-secretases were assayed, and the interaction between α-M and β- or γ-secretases was simulated by molecular docking...
April 21, 2017: CNS Neuroscience & Therapeutics
https://www.readbyqxmd.com/read/28429276/enhancing-thermal-stability-of-a-highly-concentrated-insulin-formulation-with-pluronic-f-127-for-long-term-use-in-microfabricated-implantable-devices
#19
Jason Li, Michael K Chu, Brian Lu, Sako Mirzaie, Kuan Chen, Claudia R Gordijo, Oliver Plettenburg, Adria Giacca, Xiao Yu Wu
Development of highly concentrated formulations of protein and peptide drugs is a major challenge due to increased susceptibility to aggregation and precipitation. Numerous drug delivery systems including implantable and wearable controlled-release devices require thermally stable formulations with high concentrations due to limited device sizes and long-term use. Herein we report a highly concentrated insulin gel formulation (up to 80 mg/mL, corresponding to 2200 IU/mL), stabilized with a non-ionic amphiphilic triblock copolymer (i...
April 20, 2017: Drug Delivery and Translational Research
https://www.readbyqxmd.com/read/28428751/identification-of-nf-%C3%AE%C2%BAb-as-determinant-of-posttraumatic-stress-disorder-and-its-inhibition-by-the-chinese-herbal-remedy-free-and-easy-wanderer
#20
Chunlan Hong, Anja Schüffler, Ulrich Kauhl, Jingming Cao, Ching-Fen Wu, Till Opatz, Eckhard Thines, Thomas Efferth
Posttraumatic stress disorder (PTSD) is a mental disorder developing after exposure to traumatic events. Although psychotherapy reveals some therapeutic effectiveness, clinically sustainable cure is still uncertain. Some Chinese herbal formulae are reported to work well clinically against mental diseases in Asian countries, but the safety and their mode of action are still unclear. In this study, we investigated the mechanisms of Chinese remedy free and easy wanderer (FAEW) on PTSD. We used a reverse pharmacology approach combining clinical data to search for mechanisms of PTSD with subsequent in vitro verification and bioinformatics techniques as follows: (1) by analyzing microarray-based transcriptome-wide mRNA expression profiling of PTSD patients; (2) by investigating the effect of FAEW and the antidepressant control drug fluoxetine on the transcription factor NF-κB using reporter cell assays and western blotting; (3) by performing molecular docking and literature data mining based on phytochemical constituents of FAEW...
2017: Frontiers in Pharmacology
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