Có 20+ tài liệu thuộc chủ đề "Molecular docking"
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NGHIÊN CỨU TƯƠNG TÁC CỦA VORINOSTAT VỚI ENZYME HDAC8 (1T67) BẰNG AUTODOCK. Trong nghiên cứu này, các tương tác của vorinostat với enzyme HDAC8 (1T67) được thực hiện và mô tả bằng việc docking vorinostat vào vùng hoạt động của enzyme HDAC8 thông qua Autodock. Nghiên cứu tương tác của vorinostat với enzyme HDAC8 (1T67) bằng Autodock. Hiện nay, người...
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Therefore, we performed a genome-wide analysis of the wheat FAD gene family (TaFADs).. According to RNA-seq data analysis, the highest expression in all developmental stages and tissues was related to TaFAB2.5, TaFAB2.12, TaFAB2.15, TaFAB2.17, TaFAB2.20, TaFAD2.1, TaFAD2.6, and TaFAD2.8 genes while the highest expression in response to temperature stress was related to TaFAD2.6, TaFAD2.8, TaFAB2.15, TaFAB2.17, and TaFAB2.20. Full list...
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Computational analysis of the receptor binding specificity of novel influenza A/H7N9 viruses. Conclusion: The results are novel and specific to the emerging influenza A/Taiwan/1/2017(H7N9) strain compared with A/Shanghai/02/2013(H7N9). Influenza A viruses are undergoing continuous and rapid evolution, leading to the concerns about an outbreak or even a pandemic [1]. Full list of author information is available at the end of...
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Ligand binding constants of the cucurbit[7]uril predicted with molecular docking:. The binding free energy maps were correlated by Contact, Grid-Based, Hawkins GB/SA, and AMBER docking scores obtained from UCSF DOCK software. This phenomenon is widely used, for example in pharmaceutics to control the transport of the drug molecule to the corresponding receptor (controlled drug delivery: long acting local anesthetics, etc....
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Schiff base of isoniazid and ketoprofen: synthesis, X-ray crystallographic, spectroscopic, antioxidant, and computational studies. The Schiff base of isoniazid with ketoprofen is synthesized in this research. Infrared spectroscopy (IR) and X-ray diffraction (XRD) analysis of the crystal packing proved the formation of the Schiff base and the existence of N-H. O hydrogen bonds between the hydrogen-bonded dimer of the Schiff...
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halobenzodithiophene derivatives against alpha-glucosidase, urease, and free radical production. In the present study, halobenzodithiophene, the simplest benzofused thiophene, and its derivatives were synthesized and evaluated against alpha-glucosidase, urease, and free radical production. In the alpha-glucosidase inhibition as- say, compound 2,2-bisbenzothiophne (1) exhibited potent activity with IC µ M, while its derivative 2,7-bis(butoxycarbonyl)-3,6-dichlorobenzo[1,2- b;6,5- b’]dithiophene (2) exhibited promising inhibition with IC...
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Investigation of the structural and physicochemical requirements of quinoline-arylamidine hybrids for the growth inhibition of K562 and Raji. The QSAR models revealed important physicochemical and structural requirements for the antitumor activity: enhanced 3D molecular distribution of mass calculated at radius 11 Å from the center of molecule, a higher number of terminal electronegative atoms, extension of the molecules’ central linker...
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doi:10.3906/kim-1905-15 h t t p. The results of the molecular docking and absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis revealed that compound 60 might be classified as a potential PARP inhibitor candidate. Taken together, all of the results suggested that carbohydrazide derivatives could be a promising lead for the treatment for cancer disorders.. Therefore, the DNA damages is repaired...
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Evaluation of the enrichment and amplification effect of pentachlorobenzene with lower bioconcentration in the food chain before and after modification. The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. it was also found that the concentration and amplification effect of the pentachlorobenzene molecules in the food...
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Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer’s disease (AD) these drugs are currently prescribed. In the present study, we developed a computational pipeline method to predict the binding affinities of the studied compounds at the specific target sites.. Key words: Binary QSAR modeling, Alzheimer’s disease, virtual...
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By replacing the substituents attached to the benzothiophene ring, some of the FDA-approved anticancer drugs such as arzoxifene and raloxifene were also developed [8,9]. Poor nutrition lack of sanitation weakened immune system and poverty facilitate spread of the disease in underdeveloped and developing countries. Moreover, molecular docking study for one of the most active compounds as antibacterial agent was performed...
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Evaluation of carbonic anhydrase and paraoxonase inhibition activities and molecular docking studies of highly water-soluble sulfonated phthalocyanines. It is also known that the physical and chemical properties of the complex depend significantly on the nature of the metal atom coordinated to the phthalocyanine ring [8,10,11]. Also, in the literature, gallium and zinc metal complexes of the phthalocyanines are examined due...
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doi:10.3906/kim-2010-34. Many etiopathogenic mechanisms including metabolic, genetic, environmental factors, and lifestyle are key pathological features in appearance and progression of the disease [2]. That is released at the end of the neuron by the appearance of a nerve impulse, which is transmitted at synapses. Enhancement of the activity of cholinergic neurons seems to be the only way to develop strong...
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The fact that it is affecting 46.8 million people worldwide today indicates that AD is one of the most important health problems to be treated [2]. According to the cholinergic hypothesis, which is one of the theses to understand the pathogenesis of the disease, losses occur both in the level of acetylcholine and cholinergic neurons in the cerebral cortex in...
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doi:10.3906/kim-2011-52. Evaluation of quercetin as a potential β-lactamase CTX-M-15 inhibitor via the molecular docking, dynamics simulations, and MMGBSA. CTX-M-15 is the most common ESBL in Gram-negative bacteria and has been reported in Poland, India, Britain, Bulgaria, Romania, and Turkey. CTX-M-15 has a broad spectrum of β-lactamase activity on various antibiotics and shows high activity against cephalosporins, including cefotaxime and ceftazidime....
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Tuberculosis is one of the deadliest diseases, which are caused by the bacteria, Mycobacterium tuberculosis (Dye et al., 1998. Dye et al., 2002). Greenwood et al., 2008). The inactivation of suitable novel targets, which are responsible for bacterial metabolism, growth and viability, would lead to bacterial death, thus eliminating the drug-resistant strains and shortening the duration of the therapy (Zhang...
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VALORIZATION OF PERILLALDEHYDE MOLECULE CONTAINED IN THE ESSENTIAL OIL OF Ammodaucus Leucotrichus Coss. Essential oil. The percentage of deaths because of this cancer account for about 19 % of all cancer deaths (Torre et al., 2016). Lung cancer is the leading cause of cancer death in men and the second leading cause of cancer death in women worldwide (Torre et...
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1 H-NMR (300 MHz, CDCl 3 , δ /ppm): 7.78 (dd, J Hz, 2H, H-2’, H-6. 7.68–7.65 (m, 1H, H-4. 7.62 (dd, J Hz, 2H, H-3’, H-5. 4.11 (q, J = 7.2 Hz, 2H, O-CH 2. 3.64 (t, J = 3.6 Hz, 2H, H eq -2, H eq t, J = 3.6 Hz, 2H, H ax -2, H ax m,...
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Aryl butenoic acid derivatives as a new class of histone deacetylase inhibitors:. Abstract: New aryl butenoic acid derivatives have been synthesized by combining hydroxy- or methoxy-substituted phenyl rings as the capping group, with a double bond in the short linker as well as metal binding groups, enoic ester, and salts bearing either methyl or morpholine. Key words: Histone deacetylase inhibition...
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As a result, it was found that N-acylhydrazone compounds displayed a different mechanism than SC-558 as COX-2 inhibitor by binding to different active sites of the protein, COX-2. Most NSAIDs reduce pain by preventing prostaglandin biosynthesis, by inhibiting the activity of the cyclooxygenase enzyme (COX). 1 Until 1990, only one form of the COX enzyme was known and it was...