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https://www.readbyqxmd.com/read/28441767/inhibitory-effect-of-triterpenoids-from-panax-ginseng-on-coagulation-factor-x
#1
Lingxin Xiong, Zeng Qi, Bingzhen Zheng, Zhuo Li, Fang Wang, Jinping Liu, Pingya Li
Enzymes involved in the coagulation process have received great attention as potential targets for the development of oral anti-coagulants. Among these enzymes, coagulation factor Xa (FXa) has remained the center of attention in the last decade. In this study, 16 ginsenosides and two sapogenins were isolated, identified and quantified. To determine the inhibitory potential on FXa, the chromogenic substrates method was used. The assay suggested that compounds 5, 13 and 18 were mainly responsible for the anti-coagulant effect...
April 24, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28441580/the-computer-aided-discovery-of-novel-family-of-the-5-ht6-serotonin-receptor-ligands-among-derivatives-of-4-benzyl-1-3-5-triazine
#2
Dorota Łażewska, Rafał Kurczab, Małgorzata Więcek, Katarzyna Kamińska, Grzegorz Satała, Magdalena Jastrzębska-Więsek, Anna Partyka, Andrzej J Bojarski, Anna Wesołowska, Katarzyna Kieć-Kononowicz, Jadwiga Handzlik
The work describes a discovery of new chemical family of potent ligands for the 5-HT6 serotonin receptors. During the search for new histamine H4 receptor antagonists among 1,3,5-triazine derivatives, compound 2 (4-benzyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine) was found. Compound 2, weakly active for the H4 receptor but fitted in 3/4 of pharmacophore features of the 5-HT6R ligand, occurred to be a moderate 5-HT6R agent, useful as a lead structure for further modifications. A series of new derivatives (3-19) of the lead 2 was synthesized, evaluated in the radioligand binding assay (RBA) and explored in comprehensive molecular modelling, including both pharmacophore- and structure-based approaches with docking to the homology model of 5-HT6R...
April 13, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28441541/molecular-interaction-of-2-4-diacetylphloroglucinol-dapg-with-human-serum-albumin-hsa-the-spectroscopic-calorimetric-and-computational-investigation
#3
Pragna Lakshmi T, Moumita Mondal, Krishna Ramadas, Sakthivel Natarajan
Drug molecule interaction with human serum albumin (HSA) affects the distribution and elimination of the drug. The compound, 2,4-diacetylphloroglucinol (DAPG) has been known for its antimicrobial, antiviral, antihelminthic and anticancer properties. However, its interaction with HSA is not yet reported. In this study, the interaction between HSA and DAPG was investigated through steady-state fluorescence, time-resolved fluorescence (TRF), circular dichroism (CD), Fourier transform infrared (FT-IR) spectroscopy, isothermal titration calorimetry (ITC), molecular docking and molecular dynamics simulation (MDS)...
April 18, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28441491/a-naturally-occurring-isoform-specific-probe-for-highly-selective-and-sensitive-detection-of-human-cytochrome-p450-3a5
#4
Jing-Jing Wu, Yun-Feng Cao, Liang Feng, Yu-Qi He, James Y Hong, Tong-Yi Dou, Ping Wang, Da-Cheng Hao, Guang-Bo Ge, Ling Yang
Cytochrome P450 (CYP) 3A5 characterized with polymorphic and extensive expression in multiple tissues is the most important P450 enzyme among the minor CYP3A isoforms. However, a selective and sensitive probe for CYP3A5 remains unavailable. In this study, we identified and characterized a naturally-occurring lignan 12 (Schisantherin E) as an isoform-specific probe for selective detection of CYP3A5 activity in complex biological samples. With thorough characterization including LC-MS and NMR, we found that 12 can be metabolized by CYP3A5 to generate a major metabolite 2-O-demethylated 12...
April 25, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28441334/peptidyl-transferase-center-and-the-emergence-of-the-translation-system
#5
Savio Torres de Farias, Thais Gaudêncio Rêgo, Marco V José
In this work, the three-dimensional (3D) structure of the ancestral Peptidyl Transferase Center (PTC) built by concatamers of ancestral sequences of tRNAs was reconstructed, and its possible interactions with tRNAs molecules were analyzed. The 3D structure of the ancestral PTC was also compared with the current PTC of T. thermophilus. Docking experiments between the ancestral PTC and tRNAs suggest that in the origin of the translation system, the PTC functioned as an adhesion center for tRNA molecules. The approximation of tRNAs charged with amino acids to the PTC permitted peptide synthesis without the need of a genetic code...
April 25, 2017: Life
https://www.readbyqxmd.com/read/28441013/cytotoxicity-of-pyrazine-based-cyclometalated-c-n-pz-c-au-iii-carbene-complexes-impact-of-the-nature-of-the-ancillary-ligand-on-the-biological-properties
#6
Benoît Bertrand, Julio Fernandez-Cestau, Jesus Angulo, Marco M D Cominetti, Zoë A E Waller, Mark Searcey, Maria A O'Connell, Manfred Bochmann
The synthesis of a series of cyclometalated gold(III) complexes supported by pyrazine-based (C^N^C)-type pincer ligands is reported, including the crystal structure of a cationic example. The compounds provide a new platform for the study of antiproliferative properties of gold(III) complexes. Seven complexes were tested: the neutral series (C^N(pz)^C)AuX [X = Cl (1), 6-thioguanine (4), C≡CPh (5), SPh (6)] and an ionic series that included the N-methyl complex [(C^N(pzMe)^C)AuCl]BF4 (7) and the N-heterocyclic carbene complexes [(C^N(pz)^C)AuL](+) with L = 1,3-dimethylbenzimidazol-2-ylidene (2) or 1,3,7,9-tetramethylxanthin-8-ylidene (3)...
April 25, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28440465/5-furan-2-yl-4-3-4-5-trimethoxyphenyl-3h-1-2-dithiol-3-one-oxime-6f-a-new-synthetic-compound-causes-human-%C3%AF-brosarcoma-ht-1080-cell-apoptosis-by-disrupting-tubulin-polymerisation-and-inducing-g2-m-arrest
#7
Daiying Zuo, Lili Pang, Jiwei Shen, Qi Guan, Zhaoshi Bai, Huijuan Zhang, Yao Li, Guodong Lu, Weige Zhang, Yingliang Wu
In the current study, we synthesized a series of new compounds targeting tubulin and tested their anti-proliferative activities. Among these new synthetic com-pounds, 5-(furan-2-yl)-4-(3,4,5-trimethoxyphenyl)-3H-1,2-dithiol-3-one oxime (6f) exhibited significant anti-proliferative activity against different human cancer cell lines including human gastric adenocarcinoma SGC-7901, human non-small cell lung cancer A549, and human fibrosarcoma HT-1080. As a result, 6f was selected to further test the sensitivity to different cancer cell lines including human cervical cancer cell line HeLa, human breast cancer cell line MCF-7, non-small cell lung cancer cell line A549, human liver carcinoma cell line HepG-2, human oral squamous cell carcinoma cell lines KB, SGC-7901 and HT-1080...
April 18, 2017: International Journal of Oncology
https://www.readbyqxmd.com/read/28440302/performance-of-machine-learning-scoring-functions-in-structure-based-virtual-screening
#8
Maciej Wójcikowski, Pedro J Ballester, Pawel Siedlecki
Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. Recently, machine-learning scoring functions trained on protein-ligand complexes have shown great promise in small tailored studies. They have also raised controversy, specifically concerning model overfitting and applicability to novel targets. Here we provide a new ready-to-use scoring function (RF-Score-VS) trained on 15 426 active and 893 897 inactive molecules docked to a set of 102 targets...
April 25, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28440085/actinomycin-d-synergistically-enhances-the-cytotoxicity-of-cddp-on-kb-cells-by-activating-p53-via-decreasing-p53-mdm2-complex
#9
Lin Wang, Xiao-Cong Pang, Zi-Ru Yu, Sheng-Qian Yang, Ai-Lin Liu, Jin-Hua Wang, Guan-Hua Du
The aim of this study is to investigate the synergism of low dose of actinomycin D (LDActD) to the cytotoxicity of cisplatin (CDDP) on KB cells. The role of P53 reactivation by LDActD in the synergism and its mechanism were further studied. Cell viability was determined by MTT assay. Apoptosis was determined by AnnexinV-FITC/PI staining. Mitochondrial membrane potential (MMP) was detected by JC-1 staining. Expression of proteins was detected by Western blotting (WB) and/or immunofluorescence (IF). Molecular docking of actinomycin D (ACTD) to Mouse double minute 2 homolog (MDM2) and Mouse double minute 2 homolog X (MDMX)...
April 25, 2017: Journal of Asian Natural Products Research
https://www.readbyqxmd.com/read/28439971/resolution-determination-of-enantiomeric-purity-and-chiral-recognition-mechanism-of-new-xanthone-derivatives-on-s-s-whelk-o1-stationary-phase
#10
Maria L Carraro, Andreia Palmeira, Maria E Tiritan, Carla Fernandes, Madalena M M Pinto
The enantioresolution and determination of the enantiomeric purity of 32 new xanthone derivatives, synthesized in enantiomerically pure form, were investigated on (S,S)-Whelk-O1 chiral stationary phase (CSP). Enantioselectivity and resolution (α and RS ) with values ranging from 1.41-6.25 and from 1.29-17.20, respectively, were achieved. The elution was in polar organic mode with acetonitrile/methanol (50:50 v/v) as mobile phase and, generally, the (R)-enantiomer was the first to elute. The enantiomeric excess (ee) for all synthesized xanthone derivatives was higher than 99%...
April 25, 2017: Chirality
https://www.readbyqxmd.com/read/28439742/exploration-of-the-binding-affinities-between-ecdysone-agonists-and-ecr-usp-by-docking-and-mm-pb-gbsa-approaches
#11
Xueping Hu, Jin Xie, Song Hu, Li Zhang, Yanhong Dong
Ecdysone receptor (EcR) is a significant target in the identification of new environmentally friendly pesticides. There are two types of ecdysone agonists: steroidal ecdysone agonists and dibenzoylhydrazines (DBHs). In this study, various modeling methods (homology modeling, molecular docking, MD simulation, binding free energy calculation, and per-residue binding free energy decomposition) were utilized to study the different binding mechanisms of two types of ecdysone agonists. Our theoretical results indicated that the relative binding potencies of DBHs can be ranked sufficiently accurately using the MOE docking method...
May 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28438697/predicting-drug-loading-in-pla-peg-nanoparticles
#12
M Meunier, A Goupil, P Lienard
Polymer nanoparticles present advantageous physical and biopharmaceutical properties as drug delivery systems compared to conventional liquid formulations. Active pharmaceutical ingredients (APIs) are often hydrophobic, thus not soluble in conventional liquid delivery. Encapsulating the drugs in polymer nanoparticles can improve their pharmacological and bio-distribution properties, preventing rapid clearance from the bloodstream. Such nanoparticles are commonly made of non-toxic amphiphilic self-assembling block copolymers where the core (poly-[D,L-lactic acid] or PLA) serves as a reservoir for the API and the external part (Poly-(Ethylene-Glycol) or PEG) serves as a stealth corona to avoid capture by macrophage...
April 21, 2017: International Journal of Pharmaceutics
https://www.readbyqxmd.com/read/28437479/conformational-dynamics-of-bacterial-trigger-factor-in-apo-and-ribosome-bound-states
#13
Mehmet Tarik Can, Zeynep Kurkcuoglu, Gokce Ezeroglu, Arzu Uyar, Ozge Kurkcuoglu, Pemra Doruker
The chaperone trigger factor (TF) binds to the ribosome exit tunnel and helps cotranslational folding of nascent chains (NC) in bacterial cells and chloroplasts. In this study, we aim to investigate the functional dynamics of fully-atomistic apo TF and its complex with 50S. As TF accomodates a high percentage of charged residues on its surface, the effect of ionic strength on TF dynamics is assessed here by performing five independent molecular dynamics (MD) simulations (total of 1.3 micro-second duration) at 29 mM and 150 mM ionic strengths...
2017: PloS One
https://www.readbyqxmd.com/read/28437105/a-virtual-environment-for-studying-the-docking-interactions-of-rigid-biomolecules-with-haptics
#14
Georgios Iakovou, Steven Hayward, Stephen Laycock
Haptic technology facilitates user interaction with the virtual world via the sense of touch. In molecular docking, haptics enables the user to sense the interaction forces during the docking process. Here we describe a haptics-assisted interactive software tool, called Haptimol RD, for the study of docking interactions. By utilising GPU-accelerated proximity querying methods very large systems can now be studied. Methods for force scaling, multipoint collision response and haptic navigation are described that address force stability issues that are particular to the interactive docking of large systems...
April 24, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28436456/synthesis-and-anti-obesity-effects-in-vivo-of-crotadihydrofuran-c-as-a-novel-ppar%C3%AE-antagonist-from-crotalaria-albida
#15
Qin-Hu Sun, Yu Zhang, Gui-Xin Chou
Crotadihydrofuran C (CC) from the herbs of Crotalaria albida is able to inhibit adipocyte differentiation and lipid accumulation. However, the effects of CC on obesity and metabolic disorders have not yet been elucidated. In our study, the first enantioselective synthesis of the 2-isopropenyl dihydrofuran isoflavone skeleton (CC) is described. The convenient and efficient synthetic protocols developed skilfully solve the problems of the ortho-para directing group and Suzuki coupling reaction using a boronic acid pinacol ester that was more stable and easy to obtain...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28436294/overexpression-of-vla-4-in-glial-restricted-precursors-enhances-their-endothelial-docking-and-induces-diapedesis-in-a-mouse-stroke-model
#16
Anna Jablonska, Daniel J Shea, Suyi Cao, Jeff Wm Bulte, Miroslaw Janowski, Konstantinos Konstantopoulos, Piotr Walczak
The loss of oligodendrocytes after stroke is one of the major causes of secondary injury. Glial-restricted progenitors (GRPs) have remylenating potential after intraparenchymal cerebral transplantation. The intraarterial (IA) injection route is an attractive gateway for global brain delivery, but, after IA infusion, naive GRPs fail to bind to the cerebral vasculature. The aim of this study was to test whether overexpression of Very Late Antigen-4 (VLA-4) increases endothelial docking and cerebral homing of GRPs in a stroke model...
January 1, 2017: Journal of Cerebral Blood Flow and Metabolism
https://www.readbyqxmd.com/read/28435701/crystal-structure-of-2e-3-4-di-methyl-amino-phen-yl-1-thio-phen-2-yl-prop-2-en-1-one
#17
Gabriela Porto de Oliveira, Leandro Bresolin, Darlene Correia Flores, Renan Lira de Farias, Adriano Bof de Oliveira
The equimolar reaction between 4-(di-methyl-amino)-benzaldehyde and 2-acetyl-thio-phene in basic ethano-lic solution yields the title compound, C15H15NOS, whose mol-ecular structure matches the asymmetric unit. The mol-ecule is not planar, the dihedral angle between the aromatic and the thio-phene rings being 11.4 (2)°. In the crystal, mol-ecules are linked by C-H⋯O and weak C-H⋯S inter-actions along [100], forming R2(2) (8) rings, and by weak C-H⋯O inter-actions along [010], forming chains with a C(6) graph-set motif...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28435523/discovery-of-1-2-3-triazolo-4-5-d-pyrimidine-derivatives-as-novel-lsd1-inhibitors
#18
Zhong-Hua Li, Xue-Qi Liu, Peng-Fei Geng, Feng-Zhi Suo, Jin-Lian Ma, Bin Yu, Tao-Qian Zhao, Zhao-Qing Zhou, Chen-Xi Huang, Yi-Chao Zheng, Hong-Min Liu
Lysine specific demethylase 1 (LSD1) plays a pivotal role in regulating the lysine methylation. The aberrant overexpression of LSD1 has been reported to be involved in the progression of certain human malignant tumors. Abrogation of LSD1 with RNAi or small molecule inhibitors may lead to the inhibition of cancer proliferation and migration. Herein, a series of [1,2,3]triazolo[4,5-d]pyrimidine derivatives were synthesized and evaluated for their LSD1 inhibitory effects. The structure-activity relationship studies (SARs) were conducted by exploring three regions of this scaffold, leading to the discovery of compound 27 as potent LSD1 inhibitor (IC50 = 0...
April 13, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28435145/inhibition-of-na-k-atpase-by-5-6-7-8-tetrafluoro-3-hydroxy-2-phenylquinolin-4-1h-one
#19
Jaroslava Šeflová, Petra Čechová, Michal Biler, Pavel Hradil, Martin Kubala
Na(+)/K(+)-ATPase (NKA) is an enzyme of crucial importance for all animal cells. We examined the inhibitory effects of halogenated phenylquinolinones on NKA. The 5,6,7,8-tetrafluoro-3-hydroxy-2-phenylquinolin-4(1H)-one (TFHPQ) was identified as an efficient NKA inhibitor with IC50 near 10 μM. The inhibition by TFHPQ is particularly efficient at higher concentrations of K(+), where NKA adopts the E2 conformation. The experimental observations are in a good agreement with the outcomes from molecular docking...
April 20, 2017: Biochimie
https://www.readbyqxmd.com/read/28434782/dimeric-isoxazolyl-1-4-dihydropyridines-have-enhanced-binding-at-the-multi-drug-resistance-transporter
#20
Scott A Steiger, Chun Li, Donald S Backos, Philip Reigan, N R Natale
A series of dimeric isoxazolyl-1,4-dihydropyridines (IDHPs) were prepared by click chemistry and examined for their ability to bind the multi-drug resistance transporter (MDR-1), a member of the ATP-binding cassette superfamily (ABC). Eight compounds in the present study exhibited single digit micromolar binding to this efflux transporter. One monomeric IDHP m-Br-1c, possessed submicromolar binding of 510nM at MDR-1. Three of the dimeric IDHPs possessed <1.5µM activity, and 4b and 4c were observed to have superior binding selectivity compared to their corresponding monomers verses the voltage gated calcium channel (VGCC)...
April 8, 2017: Bioorganic & Medicinal Chemistry
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