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https://www.readbyqxmd.com/read/28346871/synthesis-in-vitro-evaluation-and-molecular-docking-studies-of-novel-amide-linked-triazolyl-glycoconjugates-as-new-inhibitors-of-%C3%AE-glucosidase
#1
Shyam Ji Gupta, Samrat Dutta, Rahul L Gajbhiye, Parasuraman Jaisankar, Asish Kumar Sen
A series of N-substituted amide linked triazolyl β-d-glucopyranoside derivatives (4a-l) were synthesized and their in vitro inhibitory activity against yeast α-glucosidase enzyme [EC.3.2.1.20] was assessed. Compounds 4e (IC50=156.06μM), 4f (IC50=147.94μM), 4k (IC50=127.71μM) and 4l (IC50=121.33μM) were identified as the most potent inhibitors for α-glucosidase as compared to acarbose (IC50=130.98μM) under the same in vitro experimental conditions. Kinetic study showed that both 4e and 4f inhibit the enzyme in a competitive manner with p-nitrophenyl α-d-glucopyranoside as substrate...
March 18, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28346821/structure-activity-relationships-on-cynnamoyl-derivatives-as-inhibitors-of-p300-histone-acetyltransferase
#2
Valentina Noemi Madia, Rosaria Benedetti, Maria Letizia Barreca, Liza Ngo, Luca Pescatori, Antonella Messore, Giovanni Pupo, Francesco Saccoliti, Sergio Valente, Antonello Mai, Luigi Scipione, Yujun George Zheng, Cristina Tintori, Maurizio Botta, Violetta Cecchetti, Lucia Altucci, Roberto Di Santo, Roberta Costi
Human p300 is a polyhedric transcriptional coactivator, playing a crucial role by acetylating histones on specific lysine residues. A great deal of evidences shows that p300 is involved in several diseases as leukemia, tumors and viral infection. Its involvement in pleiotropic biological roles and connections to diseases provide the rationale as to how its modulation could represent an amenable drug target. Several p300 inhibitors (HATi) have been described so far, but all suffer from low potency, lack of specificity or low cell-permeability, highlighting the need to find more effective inhibitors...
March 27, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28345378/probing-the-behavior-of-bovine-serum-albumin-upon-binding-to-atenolol-insights-from-spectroscopic-and-molecular-docking-approaches
#3
Tuo-Ying Jiang, Kai-Li Zhou, Yan-Yue Lou, Dong-Qi Pan, Jie-Hua Shi
Molecular interaction of atenolol, a selective β1 receptor antagonist with the major carrier protein, bovine serum albumin (BSA), was investigated under imitated physiological conditions (pH 7.4) by means of fluorescence spectroscopy, UV absorption spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and molecular modeling studies. The steady-state fluorescence spectra manifested that static type, due to formation of the atenolol-BSA complex, was the dominant mechanism for fluorescence quenching...
March 27, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28344831/indole-fused-benzooxazepines-a-new-structural-class-of-anticancer-agents
#4
Ashok K Singh, Vinit Raj, Amit Rai, Amit K Keshari, Sudipta Saha
AIM: A new series of compounds (1a-16a) bearing indole-fused benzooxazepine was synthesized, characterized and evaluated for anticancer activity. MATERIALS & METHODS: In this study, all the synthesized compounds were screened via in vitro anticancer testing on Hep-G2 cancer cell line. A computational study was carried out on cancer-related targets including IL-2, IL-6, COX-2 Caspase-3 and Caspase-8. RESULTS: Some of the synthesized compounds effectively controlled the growth of cancerous cells...
March 2017: Future Science OA
https://www.readbyqxmd.com/read/28344555/drug-repurposing-of-the-anthelmintic-niclosamide-to-treat-multidrug-resistant-leukemia
#5
Sami Hamdoun, Philipp Jung, Thomas Efferth
Multidrug resistance, a major problem that leads to failure of anticancer chemotherapy, requires the development of new drugs. Repurposing of established drugs is a promising approach for overcoming this problem. An example of such drugs is niclosamide, a known anthelmintic that is now known to be cytotoxic and cytostatic against cancer cells. In this study, niclosamide showed varying activity against different cancer cell lines. It revealed better activity against hematological cancer cell lines CCRF-CEM, CEM/ADR5000, and RPMI-8226 compared to the solid tumor cell lines MDA-MB-231, A549, and HT-29...
2017: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/28343137/synthesis-of-novel-muramic-acid-derivatives-and-their-interaction-with-lysozyme-action-of-lysozyme-revisited
#6
Manas Jana, Anirban Ghosh, Abhishek Santra, Rajiv Kumar Kar, Anup Kumar Misra, Anirban Bhunia
HYPOTHESIS: The interaction of lysozyme with the N-acetylmuramic acid (NAM) and N-acetylglucosamine (NAG) unit of peptidoglycan (PGN) polymer of the bacterial cell wall is of immense importance to understand the mechanism of lysozyme on PGN. EXPERIMENTS: The synthesis of three novel NAM derivatives containing fused oxazinone ring to the NAM moiety has been achieved. The synthesized compounds were evaluated for their potential as a glycomimetic acceptor of lysozyme using different biophysical and computational methods such as (1)H NMR, STD NMR, DOSY and Molecular docking...
March 16, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28343034/bioactivities-of-achillea-phrygia-and-bupleurum-croceum-based-on-the-composition-of-phenolic-compounds-in-vitro-and-in-silico-approaches
#7
Gokhan Zengin, Gizem Bulut, Adriano Mollica, Mehmet Zeki Haznedaroglu, Ahmet Dogan, Abdurrahman Aktumsek
This study presents the effects of the Achillea phrygia Boiss. et Bal. and Bupleurum croceum Fenzl. extracts obtained by different solvents (ethyl acetate, methanol and water) on selected enzyme inhibitory effects and antioxidant ability with screening bioactive compounds. Total and individual bioactive compounds were detected by spectrophotometric and HPLC-DAD techniques. Antioxidant abilities were evaluated by different methods including free radical scavenging (ABTS and DPPH), reducing power (CUPRAC and FRAP), phosphomolybdenum and metal chelating...
March 22, 2017: Food and Chemical Toxicology
https://www.readbyqxmd.com/read/28342755/mutation-analysis-of-the-interactions-between-mycobacterium-tuberculosis-caseinolytic-protease-c1-clpc1-and-ecumicin
#8
In-Pil Jung, Na-Reum Ha, A-Ru Kim, Sang-Heon Kim, Moon-Young Yoon
Ecumicin is a well-known and potent inhibitor of Mycobacterium tuberculosis. Although the target of ecumicin is caseinolytic protease C1 (ClpC1), the exact mechanism by which ecumicin inhibits ClpC1 has not been identified. To analyze ecumicin's action on ClpC1, site-directed mutagenesis was performed on its binding site. The estimated binding residues within ClpC1 to ecumicin were selected via in silico analysis using molecular docking. The selected residues were mutated by site-directed mutagenesis and the effects on ecumicin binding were analyzed...
March 22, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28342427/spectroscopic-studies-of-the-interaction-mechanisms-between-mono-caffeoylquinic-acids-and-transferrin
#9
Yanqing Guan, Jing Dong, Shizhong Chen, Meixian Liu, Daidong Wang, Xiaotian Zhang, Hong Wang, Zongtao Lin
Transferrin (Tf) is an important protein responsible for circulating and transporting iron into cytoplasm. Tf can be taken into cells through endocytosis mediated by Tf receptor, which usually overexpresses in cancer cells. The Tf-Tf receptor pathway opens a possible avenue for novel targeted cancer therapy by utilizing Tf-binding active compounds. Among which, anti-cancer active caffeoylquinic acids (CQAs) were recently found to be promising Tf-binders by our group. For better understanding the anti-cancer activities of CQAs, it is important to unveil the binding mechanisms between CQAs and Tf...
March 7, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28342366/discovery-of-new-dual-ppar%C3%AE-gpr40-agonists-with-robust-antidiabetic-activity-design-synthesis-and-in-combo-drug-evaluation
#10
Sergio Hidalgo-Figueroa, Gabriel Navarrete-Vázquez, Samuel Estrada-Soto, Diana Giles-Rivas, Francisco J Alarcón-Aguilar, Ismael León-Rivera, Abraham Giacoman-Martínez, Elizabeth Miranda Pérez, Julio C Almanza-Pérez
The design of compounds 1 and 2 was based on the similar scaffold of pharmacophoric groups for PPARγ and GPR40 agonists. In order to find new compounds with improved biological activity, the current manuscript describes a new dual PPARγ-GPR40 agonist. We synthesized two compounds, which were prepared following a multistep synthetic route, and the relative mRNA expression levels of PPARγ, GLUT4, and GPR40 were quantified in cell culture, as well as insulin secretion and [Ca(2+)] intracellular levels. Compound 1 showed a 7-times increase in the mRNA expression of PPARγ, which in turn enhanced the expression levels of GLUT4 respect to control and pioglitazone...
March 22, 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28341996/structural-insights-into-ligand-binding-of-pgrp1-splice-variants-in-chinese-giant-salamander-andrias-davidianus-from-molecular-dynamics-and-free-energy-calculations
#11
Zhitao Qi, Fancui Meng, Qihuan Zhang, Zisheng Wang, Guo Qiao, Wei Xu, Rong Shao, Chenglung Chen
Peptidoglycan (PGN) recognition proteins (PGRPs) are important pattern recognition receptors of the innate immune system. A number of PGRP splicing variants produced by alternative splicing of PGRP genes have been reported. However, several important aspects of interactions between PGRP splice variants and their ligands are still unclear. In the present study, three dimensional models of salamander PGRP1 (adPGRP1) and its splice variant (adPGRP1a) were constructed, and their key amino acids involved in interacting with PGNs were analyzed...
April 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28341137/targeting-hepatocellular-carcinoma-with-piperine-by-radical-mediated-mitochondrial-pathway-of-apoptosis-an-in-vitro-and-in-vivo-study
#12
Gunasekaran Vetrichelvi, Kannan Elangovan, S Niranjali Devaraj
Redox mediated cancer therapeutics are of immense interest in the recent decade due to their anticancer activity. Piperine is the principal alkaloid of black and long pepper. Although its anticancer activity has been reported in number of cancers , the precise molecular mechanism of action remains to be unravelled. Hence, in this study, for the first time, we delineated the mechanistic insight into the effect of piperine against hepatocellular carcinoma (HCC).MTT analysis determined the dose and time dependent cytotoxicity of piperine against Hep G2 cells...
March 21, 2017: Food and Chemical Toxicology
https://www.readbyqxmd.com/read/28340988/rational-design-synthesis-and-structure-activity-relationships-of-5-amino-1h-pyrazole-4-carboxylic-acid-derivatives-as-protein-tyrosine-phosphatase-1b-inhibitors
#13
Sujay Basu, Philip Prathipati, Sachin Thorat, Shariq Ansari, Meena Patel, Vaibhav Jain, Ramana R Jinugu, Sanjay Niranjan, Siddhartha De, Satyanarayana Reddy
A series of novel amino-carboxylic based pyrazole as protein tyrosine phosphatase 1B (PTP1B) inhibitors were designed on the basis of structure-based pharmacophore model and molecular docking. Compounds containing different hydrophobic tail (1,2-diphenyl ethanone, oxdiadizole and dibenzyl amines) were synthesized and evaluated in PTP1B enzymatic assay. Structure-activity relationship based optimization resulted in identification of several potent, metabolically stable and cell permeable PTP1B inhibitors.
January 1, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28340413/design-synthesis-and-biological-evaluation-of-novel-coumarin-based-benzamides-as-potent-histone-deacetylase-inhibitors-and-anticancer-agents
#14
Tooba Abdizadeh, Mohammad Reza Kalani, Khalil Abnous, Zahra Tayarani-Najaran, Bibi Zahra Khashyarmanesh, Rahman Abdizadeh, Razieh Ghodsi, Farzin Hadizadeh
Histone deacetylases (HDACs) are attractive therapeutic targets for the treatment of cancer and other diseases. It has four classes (I-IV), among them especially class I isozyme are involved in promoting tumor cells proliferation, angiogenesis, differentiation, invasion and metastasis and also viable targets for cancer therapeutics. A novel series of coumarin-based benzamides was designed and synthesized as HDAC inhibitors. The cytotoxic activity of the synthesized compounds (8a-u) was evaluated against six human cancer cell lines including HCT116, A2780, MCF7, PC3, HL60 and A549 and a single normal cell line (Huvec)...
March 18, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28340411/synthesis-and-biological-evaluation-of-novel-chalcone-derivatives-as-a-new-class-of-microtubule-destabilizing-agents
#15
Xiaochao Huang, Rizhen Huang, Lingxue Li, Shaohua Gou, Hengshan Wang
A series of novel chalcone derivatives were designed and synthesized as potential antitumor agents. Structures of target molecules were confirmed by (1)H NMR, (13)C NMR and HR-MS, and evaluated for their in vitro anti-proliferative activities using MTT assay. Among them, compound 12k displayed potent activity against the test tumor cell lines including multidrug resistant human cancer lines, with the IC50 values ranged from 3.75 to 8.42 μM. In addition, compound 12k was found to induce apoptosis in NCI-H460 cells via the mitochondrial pathway, including an increase of the ROS level, loss of mitochondrial membrane potential, release of cytochrome c, down-regulation of Bcl-2, up-regulation of Bax, activation of caspase-9 and caspase-3, respectively...
March 18, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28340400/pharmacoinformatics-exploration-of-polyphenol-oxidases-leading-to-novel-inhibitors-by-virtual-screening-and-molecular-dynamic-simulation-study
#16
Mubashir Hassan, Qamar Abbas, Zaman Ashraf, Ahmed A Moustafa, Sung-Yum Seo
Polyphenol oxidases (PPOs)/tyrosinases are metal-dependent enzymes and known as important targets for melanogenesis. Although considerable attempts have been conducted to control the melanin-associated diseases by using various inhibitors. However, the exploration of the best anti-melanin inhibitor without side effect still remains a challenge in drug discovery. In present study, protein structure prediction, ligand-based pharmacophore modeling, virtual screening, molecular docking and dynamic simulation study were used to screen the strong novel inhibitor to cure melanogenesis...
March 15, 2017: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/28340387/an-exploration-of-the-effect-and-interaction-mechanism-of-bisphenol-a-on-waste-sludge-hydrolysis-with-multi-spectra-isothermal-titration-microcalorimetry-and-molecule-docking
#17
Guangying Hou, Rui Zhang, Xiaoyan Hao, Chunguang Liu
An increasing amount of bisphenol A (BPA) is being produced and used, then discharged into sewage treatment plants and accumulated in sludge or soil, when the sludge is used as fertilizer. Accumulation of BPA in sludge or soil causes poisoning to the enzyme, which affects the biological treatment of sludge and the circulation and conversion of materials in soil. In this research, effect of BPA on sludge hydrolysis is studied from the respect of concentration and components of soluble organic matter in sludge, using three-dimensional fluorescence spectra...
March 10, 2017: Journal of Hazardous Materials
https://www.readbyqxmd.com/read/28340368/synthesis-molecular-docking-antimycobacterial-and-antimicrobial-evaluation-of-new-pyrrolo-3-2-c-pyridine-mannich-bases
#18
Gilish Jose, Tholappanavara H Suresha Kumara, Haliwana B V Sowmya, Dharmarajan Sriram, Tayur N Guru Row, Amar A Hosamani, Sunil S More, Bhavya Janardhan, B G Harish, Sandeep Telkar, Yalegara Siddappa Ravikumar
In this report, we describe the synthesis and biological evaluation of a new series of pyrrolo[3,2-c]pyridine Mannich bases (7a-v). The Mannich bases were obtained in good yields by one-pot three component condensation of pyrrolo[3,2-c]pyridine scaffold (6a-c) with secondary amines and excess of formaldehyde solution in AcOH. The chemical structures of the compounds were characterized by (1)H NMR, (13)C NMR, LC/MS and elemental analysis. Single crystal X-ray diffraction has been recorded for compound 7k ([C23H29ClN4](+2), H2O)...
March 16, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28340353/molecular-structure-of-the-human-cftr-ion-channel
#19
Fangyu Liu, Zhe Zhang, László Csanády, David C Gadsby, Jue Chen
The cystic fibrosis transmembrane conductance regulator (CFTR) is an ATP-binding cassette (ABC) transporter that uniquely functions as an ion channel. Here, we present a 3.9 Å structure of dephosphorylated human CFTR without nucleotides, determined by electron cryomicroscopy (cryo-EM). Close resemblance of this human CFTR structure to zebrafish CFTR under identical conditions reinforces its relevance for understanding CFTR function. The human CFTR structure reveals a previously unresolved helix belonging to the R domain docked inside the intracellular vestibule, precluding channel opening...
March 23, 2017: Cell
https://www.readbyqxmd.com/read/28340337/structural-basis-of-rna-polymerase-i-transcription-initiation
#20
Christoph Engel, Tobias Gubbey, Simon Neyer, Sarah Sainsbury, Christiane Oberthuer, Carlo Baejen, Carrie Bernecky, Patrick Cramer
Transcription initiation at the ribosomal RNA promoter requires RNA polymerase (Pol) I and the initiation factors Rrn3 and core factor (CF). Here, we combine X-ray crystallography and cryo-electron microscopy (cryo-EM) to obtain a molecular model for basal Pol I initiation. The three-subunit CF binds upstream promoter DNA, docks to the Pol I-Rrn3 complex, and loads DNA into the expanded active center cleft of the polymerase. DNA unwinding between the Pol I protrusion and clamp domains enables cleft contraction, resulting in an active Pol I conformation and RNA synthesis...
March 23, 2017: Cell
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