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https://www.readbyqxmd.com/read/28926784/synthesis-of-thiobarbituric-acid-derivatives-in-vitro-%C3%AE-glucosidase-inhibition-and-molecular-docking-studies
#1
Assem Barakat, M Ali, Abdullah Mohammed Al-Majid, Sammer Yousuf, M Iqbal Choudhary, Ruqaiya Khalil, Zaheer Ul-Haq
Synthesis, structure, and evaluation of in vitro α-glucosidase enzyme inhibition of a new class of diethylammonium salts of aryl substituted thiobarbituric acid is described. This protocol is straight, environmentally benign and efficient, involving Aldol-Michael addition reaction in one pot fashion. The 3D chemical structures of the synthesized compounds were assigned based on spectroscopic methods and X-ray single crystal diffraction analyses. All synthesized compounds 3a-3n were evaluated for their in vitro α-glucosidase enzyme inhibitory activity, whereas acarbose was used as the standard drug (IC50=840±1...
September 12, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28926783/molecular-docking-and-qsar-analyses-of-aromatic-heterocycle-thiosemicarbazone-analogues-for-finding-novel-tyrosinase-inhibitors
#2
Huanhuan Dong, Jing Liu, Xiaoru Liu, Yanying Yu, Shuwen Cao
A collection of 36 thiosemicarbazone analogues possessed a broad span of tyrosinase inhibitory activities was designed and obtained. Robust and reliable CoMFA and CoMSIA models were gained to predict the structure-activity relationship and the new modifier direction. Inhibitory activities of the compounds were found to greatly depend upon molecular shape, size, and charge. The sterically bulky group at the C-4 position of the thiophene ring contributed a high capacity for biological activity. Some bulky substituents at the C1-position and C12-position, and electron-negative groups at the C3-position, helped to improve the activity of these analogues...
July 29, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28925919/computational-design-of-environmental-sensors-for-the-potent-opioid-fentanyl
#3
Matthew J Bick, Per J Greisen, Kevin J Morey, Mauricio S Antunes, David La, Banumathi Sankaran, Luc Reymond, Kai Johnsson, June I Medford, David Baker
We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate plant sensors for fentanyl by coupling ligand binding to design stability...
September 19, 2017: ELife
https://www.readbyqxmd.com/read/28925353/sec17-%C3%AE-snap-and-an-sm-tethering-complex-regulate%C3%A2-the-outcome-of-snare-zippering-in-vitro-and-in-vivo
#4
Matthew L Schwartz, Daniel P Nickerson, Braden T Lobingier, Rachael L Plemel, Mengtong Duan, Cortney G Angers, Michael Zick, Alexey J Merz
Zippering of SNARE complexes spanning docked membranes is essential for most intracellular fusion events. Here we explore how SNARE regulators operate on discrete zippering states. The formation of a metastable trans-complex, catalyzed by HOPS and its SM subunit Vps33, is followed by subsequent zippering transitions that increase the probability of fusion. Operating independently of Sec18 (NSF) catalysis, Sec17 (α-SNAP) either inhibits or stimulates SNARE-mediated fusion. If HOPS or Vps33 are absent, Sec17 inhibits fusion at an early stage...
September 19, 2017: ELife
https://www.readbyqxmd.com/read/28923704/cloning-characterisation-docking-and-expression-analysis-of-3-beta-hydroxysteroid-dehydrogenase-during-ontogenetic-development-and-annual-reproductive-cycles-in-catfish-clarias-batrachus
#5
Irfan Ahmad Bhat, Mohd Ashraf Rather, Mir Ishfaq Nazir, Gireesh-Babu Pathakota, Mukunda Goswami, J K Sundaray, Rupam Sharma
Fish like higher animals, have a well-defined mechanism to produce sex steroids that play a critical role in gonadal development and maturation. In this study, we aimed to analyse the expression pattern of 3β-HSD in different tissues, during ontogenetic development and gonadal recrudescence of Clarias batrachus. A full-length cDNA of 1617 bp including an open reading frame (ORF) of 1125 bp encoding 374 amino acids was isolated from testes of C. batrachus. The docking analysis between C. batrachus 3β-HSD protein and eurycomanone exhibited high binding affinity toward each other with total energy of -108...
September 11, 2017: Theriogenology
https://www.readbyqxmd.com/read/28923662/selecting-of-a-cytochrome-p450cam-sesam-library-with-3-chloroindole-and-endosulfan-identification-of-mutants-that-dehalogenate-3-chloroindole
#6
Shaima Kammoonah, Brinda Prasad, Priyadarshini Balaraman, Hemanshu Mundhada, Ulrich Schwaneberg, Erika Plettner
Cytochrome P450cam (a camphor hydroxylase) from the soil bacterium Pseudomonas putida shows potential importance in environmental applications such as the degradation of chlorinated organic pollutants. Seven P450cam mutants generated from Sequence Saturation Mutagenesis (SeSaM) and isolated by selection on minimal media with either 3-chloroindole or the insecticide endosulfan were studied for their ability to oxidize of 3-chloroindole to isatin. The wild-type enzyme did not accept 3-chloroindole as a substrate...
September 15, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28923390/tnf-%C3%AE-and-il-6-inhibitors-conjugates-of-n-substituted-indole-and-aminophenylmorpholin-3-one-as-anti-inflammatory-agents
#7
Palwinder Singh, Sukhmeet Kaur, Anuradha Sharma, Gurcharan Kaur, Rajbir Bhatti
The conjugates obtained by the combination of indole and aminophenyl morpholinone were screened for TNF-α and IL-6 inhibition in microglial cells. Compound 4 was found to be the most potent anti-inflammatory agent as it reduced LPS induced level of inflammatory cytokines TNF-α and IL-6 by 71% and 53%, respectively. A significant decrease in NO and MMPs release from BV2 cells in culture pretreated with this compound as well as inhibition of nuclear translocation of NF-κB and AP-1 was observed. 75% inhibition of acetic acid induced algesia in swiss albino mice was noticed in the presence of compound 4...
September 4, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28923384/synthesis-and-structure-elucidation-of-novel-salophen-based-dioxo-uranium-vi-complexes-in-vitro-and-in-silico-studies-of-their-dna-bsa-binding-properties-and-anticancer-activity
#8
S Yousef Ebrahimipour, Maryam Mohamadi, Masoud Torkzadeh Mahani, Jim Simpson, Joel T Mague, Iran Sheikhshoaei
The synthesis and characterization of three dioxo U(VI) complexes, [UO2(L(1))(OH2)], [UO2(L(2))DMF], and [UO2(L(2))DMSO], [L(1)](2-) = 1,1'-(4-methyl-1,2-phenylenebis (nitrilomethylidyne))di-2-naphtholate: [L(2)](2-) = 1,1'-(o-phenylenebis (nitrilomethylidyne)) di-2-naphtholate, are reported. Elemental analysis, FT-IR, (1)HNMR, UV-Vis spectroscopy, molar conductivity and single crystal X-ray diffraction were used to characterize the complexes. It was found that the complexes adopt a distorted pentagonal bipyramidal coordination geometry...
September 4, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28923383/design-synthesis-and-structure-activity-relationship-studies-of-a-focused-library-of-pyrimidine-moiety-with-anti-proliferative-and-anti-metastasis-activities-in-triple-negative-breast-cancer
#9
Dahong Yao, Yuxin Zhou, Lingjuan Zhu, Liang Ouyang, Jin Zhang, Yingnan Jiang, Yuqian Zhao, Dejuan Sun, Shilin Yang, Yang Yu, Jinhui Wang
Triple-negative breast cancer (TNBC) is a clinical conundrum with distinct clinical and pathologic features, which is characterized by high aggression, poor prognosis, and lack of targeted therapies. In this study, based on the structural features of type II kinase inhibitors, we designed and synthesized a focused library of 41 pyrimidine derivatives possessing potent anti-proliferation activity, Y29 showed the most potent activity against MDA-MB-231 cells. Subsequently, we carried out target prediction, homology modeling, molecular docking, dynamics simulation and determination of enzymatic activity...
September 15, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28923381/synthesis-of-substituted-phenanthrene-9-benzimidazole-conjugates-cytotoxicity-evaluation-and-apoptosis-inducing-studies
#10
Niggula Praveen Kumar, Pankaj Sharma, S Sujana Kumari, Umarani Brahma, Shalini Nekkanti, Nagula Shankaraiah, Ahmed Kamal
A series of new phenanthrene-9-benzimidazole conjugates has been synthesized by condensing phenanthrene aldehydes with various substituted o-phenylenediamines. The title compounds were evaluated for their in vitro cytotoxic potential against various human cancer cell lines like breast (BT-549), prostate (PC-3 and DU145), triple negative breast cancer (MDA-MB-453), and human colon cancer (HCT-116 and HCT-15) cells. Among the tested compounds, 10o displayed significant in vitro cytotoxic activity against PC-3 prostate cancer cells with an IC50 value of 6...
September 8, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28922971/spectroscopic-and-molecular-docking-studies-on-the-interaction-of-pd-ii-co-ii-schiff-base-complexes-with-%C3%AE-lactoglobulin-as-a-carrier-protein
#11
Monireh Dehkhodaei, Mehdi Sahihi, Hadi Amiri Rudbari
No abstract text is available yet for this article.
September 19, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28922629/new-indole-based-chalconoids-as-tubulin-targeting-antiproliferative-agents
#12
Hassan Mirzaei, Mohammad Shokrzadeh, Mona Modanloo, Ali Ziar, Gholam Hossein Riazi, Saeed Emami
Tubulin-targeting compounds have a broad anticancer spectrum and are an important class of chemotherapeutic agents. Due to the importance of 3-bromo-3,5-dimethoxyphenyl scaffold in the anticancer activity of microtubule inhibitors such as crolibulin (EPC2407), we introduced this functionality into the indole-derived chalcones. Thus, we describe here the synthesis and biological evaluation of new indole-based chalconoids as tubulin-targeting antiproliferative agents. The best result was obtained by compound 9b against A549 cell with IC50 of 4...
September 7, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28922464/molecular-dynamics-simulation-revealed-binding-of-nucleotide-inhibitors-to-zikv-polymerase-over-444-nanoseconds
#13
Abdo A Elfiky, Wael M Elshemey
In the year 2015, new Zika virus (ZIKV) broke out in Brazil and spread away in more than 80 countries. Scientists directed their efforts toward viral polymerase in attempt to find inhibitors that might interfere with its function. In this study, molecular dynamics simulation (MDS) was performed over 444 ns for a ZIKV polymerase model. Molecular docking (MD) was then performed every 10 ns during the MDS course to ensure the binding of small molecules to the polymerase over the entire time of the simulation...
September 18, 2017: Journal of Medical Virology
https://www.readbyqxmd.com/read/28921985/computer-aided-identification-and-lead-optimization-of-dual-murine-double-minute-2-and-4-binders-structure-activity-relationship-studies-and-pharmacological-activity
#14
Mariateresa Giustiniano, Simona Daniele, Sveva Pelliccia, Valeria La Pietra, Deborah Pietrobono, Diego Brancaccio, Sandro Cosconati, Anna Messere, Stefano Giuntini, Linda Cerofolini, Marco Fragai, Claudio Luchinat, Sabrina Taliani, Giuseppe La Regina, Federico Da Settimo, Romano Silvestri, Claudia Martini, Ettore Novellino, Luciana Marinelli
The function of p53 protein, also known as "genome guardian", might be impaired by the over-expression of its primary cellular inhibitor, the murine double minute 2 protein (MDM2). However, the recent finding that MDM2-selective inhibitors induce high levels of its homolog MDM4, prompt us to identify, through a receptor-based virtual screening on an in house dababase, dual MDM2/MDM4 binders. Compound 1 turned out to possess an IC50 of 93.7 nM and of 4.6 nM on MDM2 and MDM4 respectively. A series of compounds were synthetized to optimize its activity on MDM2...
September 18, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28921381/pentachlorophenol-molecule-design-with-lower-bioconcentration-through-3d-qsar-associated-with-molecule-docking
#15
Xiaolei Wang, Zhenhua Chu, Jiawen Yang, Yu Li
A three-dimensional quantitative structure activity relationship (3D-QSAR) model is built by using a comparative molecular similarity indices analysis (CoMSIA) technique with an experimentally determined logarithm of bioconcentration factors (logBCFs) for 36 phenols in fish. Meanwhile, with the pentachlorophenol (PCP) molecule as target molecules, contributions of the molecular fields indicate that the electrostatic fields are the main influences on the bioconcentration of the PCP molecule. Based on the analytical results of CoMSIA contour map of PCP and PCP molecular docking with SOD protease (PDB ID: 4A7T), the R6 substituent positions of PCP were modified to give seven new modified PCP molecules with low bioconcentration in this paper...
September 18, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28921375/convex-pl-a-novel-knowledge-based-potential-for-protein-ligand-interactions-deduced-from-structural-databases-using-convex-optimization
#16
Maria Kadukova, Sergei Grudinin
We present a novel optimization approach to train a free-shape distance-dependent protein-ligand scoring function called Convex-PL. We do not impose any functional form of the scoring function. Instead, we decompose it into a polynomial basis and deduce the expansion coefficients from the structural knowledge base using a convex formulation of the optimization problem. Also, for the training set we do not generate false poses with molecular docking packages, but use constant RMSD rigid-body deformations of the ligands inside the binding pockets...
September 18, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28921079/identification-of-a-new-isoindole-2-yl-scaffold-as-a-qo-and-qi-dual-inhibitor-of-cytochrome-bc-1-complex-virtual-screening-synthesis-and-biochemical-assay
#17
Homa Azizian, Kowsar Bagherzadeh, Sophia Shahbazi, Niusha Sharifi, Massoud Amanlou
Respiratory chain ubiquinol-cytochrome (cyt) c oxidoreductase (cyt bc 1 or complex III) has been demonstrated as a promising target for numerous antibiotics and fungicide applications. In this study, a virtual screening of NCI diversity database was carried out in order to find novel Qo/Qi cyt bc 1 complex inhibitors. Structure-based virtual screening and molecular docking methodology were employed to further screen compounds with inhibition activity against cyt bc 1 complex after extensive reliability validation protocol with cross-docking method and identification of the best score functions...
September 18, 2017: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/28920432/plk1-targeted-fluorescent-tumor-imaging-with-high-signal-background-ratio
#18
Ji-Ting Hou, Kyung-Phil Ko, Hu Shi, Wen Xiu Ren, Peter Verwilst, Seyoung Koo, Jin Yong Lee, Sung-Gil Chi, Jong Seung Kim
As significantly expressed during cell division, polo-like kinase 1 (PLK1) plays crucial roles in numerous mitotic events and has attracted interest as a potential therapeutic marker in oncological drug discovery. We prepared two small molecular fluorescent probes, 1 and 2, conjugated to SBE13 (a type II PLK1 inhibitor) to investigate the PLK1-targeted imaging of cancer cells and tumors. Enzymatic docking studies, molecular dynamics simulations, in vitro and in vivo imaging experiments, all supported the selective targeting and visualization of PLK1 expressing cells by probes 1 and 2, and probe 2 was successfully demonstrated to image PLK1-upregualted tumors with a remarkable signal to background ratios...
September 18, 2017: ACS Sensors
https://www.readbyqxmd.com/read/28919932/separating-thermodynamics-from-kinetics-a-new-understanding-of-the-transketolase-reaction
#19
Stefan R Marsden, Lorina Gjonaj, Stephen J Eustace, Ulf Hanefeld
Transketolase catalyzes asymmetric C-C bond formation of two highly polar compounds. Over the last 30 years, the reaction has unanimously been described in literature as irreversible because of the concomitant release of CO2 if using lithium hydroxypyruvate (LiHPA) as a substrate. Following the reaction over a longer period of time however, we have now found it to be initially kinetically controlled. Contrary to previous suggestions, for the non-natural conversion of synthetically more interesting apolar substrates, the complete change of active-site polarity is therefore not necessary...
May 23, 2017: ChemCatChem
https://www.readbyqxmd.com/read/28919860/a-multidirectional-perspective-for-novel-functional-products-in-vitro-pharmacological-activities-and-in-silico-studies-on-ononis-natrix-subsp-hispanica
#20
Serife Yerlikaya, Gokhan Zengin, Adriano Mollica, Mehmet C Baloglu, Yasemin Celik Altunoglu, Abdurrahman Aktumsek
The genus Ononis has important value as traditional drugs and foods. In the present work, we aimed to assess the chemical profiles and biological effects of Ononis natrix subsp. hispanica extracts (ethyl acetate, methanol, and water). For chemical profile, total and individual phenolic components were detected. For biological effects, antioxidant (DPPH, ABTS, CUPRAC, FRAP, phosphomolybdenum, and metal chelating assays), enzyme inhibitory (against cholinesterase, tyrosinase, α-amylase and α-glucosidase), antimicrobial, DNA protection and cytotoxic abilities were tested...
2017: Frontiers in Pharmacology
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