Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

“…Subsequently, molecular dynamics simu-lations were also performed for the best-docked ligands: macromolecule complexes; namely D1A1D1:BSA and D1A1:HSA, to enlighten various structural parameters. …”
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Augmenter of Liver Regeneration (ALR) Protects Kidney from Ischemia/Reperfusion (I/R) Injury via Regulation of TLR4/MAPK Signaling Pathway by Ying Li, Yanying Xiong, Huihui Li, Yan Luo, Ling Zhang, Qin Zhang, Weijian Xiong, Haitao Tu

“…Additionally, rhALR could downregulate mRNA expression of TLR4 endogenous ligands and restrain its activation in renal I/R injury rats. …”
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<i>shp-2</i> gene knockout upregulates CAR-driven cytotoxicity of YT NK cells by V. G. Subrakova, S. V. Kulemzin, T. N. Belovezhets, A. N. Chikaev, N. A. Chikaev, O. A. Koval, A. A. Gorchakov, A. V. Taranin

“…NK lymphocytes are known to kill cancer cells expressing a number of stress ligands; and the balance of signals from inhibitory and activating receptors on the surface of the NK cell determines whether a cytotoxic reaction is triggered. …”
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Dasatinib and Doxorubicin Treatment of Sarcoma Initiating Cells: A Possible New Treatment Strategy by Ninna Aggerholm-Pedersen, Christina Demuth, Akmal Safwat, Peter Meldgaard, Moustapha Kassem, Boe Sandahl Sorensen

“…However hMSC-TERT20-CE8 exhibited significantly higher expression of the EGFR ligands. EGFR inhibitors such as erlotinib and afatinib alone or in combination with doxorubicin failed to further decrease cell viability of hMSC-TERT20-CE8. …”
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Collagen Induced Arthritis in DBA/1J Mice Associates with Oxylipin Changes in Plasma by Min He, Eduard van Wijk, Ruud Berger, Mei Wang, Katrin Strassburg, Johannes C. Schoeman, Rob J. Vreeken, Herman van Wietmarschen, Amy C. Harms, Masaki Kobayashi, Thomas Hankemeier, Jan van der Greef

“…The results also suggested that the collagen induced arthritis might associate with dysregulation of apoptosis, possibly inhibited by activated NF-κB because of insufficient PPAR-γ ligands.…”
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4,6-Disubstituted pyrimidine-based microtubule affinity-regulating kinase 4 (MARK4) inhibitors: synthesis, characterization, in-vitro activity and in-silico studies by Ashanul Haque, Khalaf M. Alenezi, Mohd. Saeed Maulana Abdul Rasheed, Md. Ataur Rahman, Saleha Anwar, Shahzaib Ahamad, Dinesh Gupta

“…MD simulation further supported these results, showing that the binding of ligands stabilises the target protein.ConclusionUsing experimental and theoretical approaches, we demonstrated that the reported class of pyrimidine derivatives are an excellent starting point for developing the next-generation anti-AD drugs.…”
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The future of plant lectinology: Advanced technologies and computational tools by Vinicius J.S. Osterne, Kyria S. Nascimento, Benildo S. Cavada, Els J.M. Van Damme

“…Phage display libraries enable the identification of carbohydrate-mimetic peptides and the development of ligands for lectins by presenting diverse peptide libraries on bacteriophages. …”
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Nitrooleic Acid Attenuates Lipid Metabolic Disorders and Liver Steatosis in DOCA-Salt Hypertensive Mice by Haiping Wang, Jing Sun, Zhanjun Jia, Tianxin Yang, Liang Xu, Bing Zhao, Kezhou Yu, Rong Wang

“…Nitrooleic acid (OA-NO2) is endogenous ligands for peroxisome proliferator-activated receptors. …”
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Resolving the electronic ground state of La3Ni2O7-δ films by Xiaolin Ren, Ronny Sutarto, Xianxin Wu, Jianfeng Zhang, Hai Huang, Tao Xiang, Jiangping Hu, Riccardo Comin, Xingjiang Zhou, Zhihai Zhu

“…Through X-ray absorption spectroscopy, we reveal the influence of oxygen ligands on the electronic ground states of the Ni ions, displaying a charge transfer nature akin to cuprate but with distinct orbital configurations. …”
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Atypical Metastases from Prostate Cancer: Alpha-Methylacyl-Coenzyme A Racemase (AMACR) as a Potential Molecular Target in Prostate-Specific Membrane Antigen-Negative Prostate Adeno... by Ilham Badrane, Angelo Castello, Matteo Brunelli, Corrado Cittanti, Sara Adamantiadis, Ilaria Bagni, Noemi Mindicini, Federica Lancia, Massimo Castellani, Licia Uccelli, Mirco Bartolomei, Luca Urso

“…Several PET radiotracers are used in PCa patients according to the stage and pathological features of the disease, in particular ⁶⁸Ga/¹⁸F-prostate-specific membrane antigen (PSMA) ligands. Moreover, 2-deoxy-2-[18F]fluoro-D-glucose ¹⁸F-FDG PET usually shows metastases in the late stages of disease, when dedifferentiated neoplastic clones lose PSMA expression. …”
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Genomics Analysis of Metabolic Pathways of Human Stem Cell-Derived Microglia-Like Cells and the Integrated Cortical Spheroids by Julie Bejoy, Xuegang Yuan, Liqing Song, Thien Hua, Richard Jeske, Sébastien Sart, Qing-Xiang Amy Sang, Yan Li

“…The results demonstrate the activation of mTOR and p53 signaling, increased expression of Notch ligands, and the repression of NF-κB and canonical Wnt pathways, as well as the lower expression of cell cycle genes in the cocultured D-MG spheroids. …”
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Synthesis, DFT Calculation, and Antimicrobial Studies of Novel Zn(II), Co(II), Cu(II), and Mn(II) Heteroleptic Complexes Containing Benzoylacetone and Dithiocarbamate by Anthony C. Ekennia, Damian C. Onwudiwe, Lukman O. Olasunkanmi, Aderoju A. Osowole, Eno E. Ebenso

“…The IR spectra showed that the metal ions coordinated with the ligands via the S- and O-donor atoms. The geometry, electronic, and thermodynamic parameters of the complexes were obtained from density functional theory (DFT) calculations. …”
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The pharmacology, toxicology, and detoxification of Aconitum kusnezoffii Reichb., traditional and modern views by Kenneth Happy, Sungyu Yang, Chang Ho Kang, Youngmin Kang

“…The study explored methods for reducing toxicity and detoxifying the herb emphasizing the importance of modern technologies such as propagation techniques, Systematic Evolution of Ligands by Exponential Enrichment (SELEX)-aptamer technology, and Chinmedomics in herbal medicine development. …”
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APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions by Eva Viesi, Ugo Perricone, Patrick Aloy, Rosalba Giugno

“…Therefore, a biological signature that simultaneously captures the chemistry and the biology of small molecules may be beneficial in predicting the behaviour of such ligands towards a protein target. Moreover, the interactivity between biological entities can be represented through combined feature vectors that can be given as input to a machine learning (ML) model to capture the underlying interaction. …”
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Lipotoxicity and metabolic disorders at obesity by V. T. Ivashkin, M. V. Mayevskaya

“…In this aspect it is necessary to focus on glitazones (PPARs ligands), metformin among pharmacological substances, which has no influence on insulin secretion, however it has a lot of extrapancreatic effects by which it reduces increased concentrations of glucose in blood, improves tissue sensitivity to insulin and, thus, increases uptake of glucose by liver and muscles cells. …”
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Quantum Mechanistic Studies of the Oxidation of Ethylene by Rhenium Oxo Complexes by Emmanuel Adu Fosu, Collins Obuah, Louis Hamenu, Albert Aniagyei, Michael Kojo Ainooson, Krishna K. Govender

“…The activation and the reaction energies for the formation of the dioxylate on the singlet PES for the ligands studied followed the order O− > OH− > I− > F− > Br− > Cl− and O− > OH− > F− > I− > Br− > Cl−, respectively. …”
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Synthesis, Characterization, Anticancer, and Antioxidant Studies of Ru(III) Complexes of Monobasic Tridentate Schiff Bases by Ikechukwu P. Ejidike, Peter A. Ajibade

“…IR spectral studies confirmed that the ligands act as tridentate chelate coordinating the metal ion through the azomethine nitrogen and phenolic oxygen atom. …”
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IL-33/ST2 Activation Is involved in Ro60-Regulated Photosensitivity in Cutaneous Lupus Erythematosus by Yitian Song, Fangzhi Wei, Ying Liu, Feng Han, Lihui Ma, Yanping Zhuang, Chengdan Pan, Zhandong Jia, Aimin Gong

“…Moreover, IL-33 stimulates keratinocytes to induce macrophage migration via enhancing the generation of the chemokine (C–C motif) ligands 17 and 22. Meanwhile, the silencing of ST2 or nuclear factor-kappa B (NF-κB) suppression abolished IL-33-induced upregulation of Ro60 in keratinocytes. …”
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Kinetic and Isotherm Studies of the Adsorption Phenacetin onto Two Copper Porous Coordination Compounds: Nonlinear Regression Analysis by Djoumbissie Alvine Loris, Tchuifon Tchuifon Donald Raoul, Atemkeng Donlifack Cyrille, Kuete Tiotsop Idris-Hermann, Doungmo Giscard, Tayo Djampouo Alain Clovis, Anagho Solomon Gabche, Ngoune Jean

“…Two coordination compounds, copper (II) fumarate (CuFum) and copper (II) tartrate (CuTart), synthesized from copper (II) with fumaric acid and tartaric acid as ligands and using the slow evaporation method have been applied to study the adsorption of phenacetin in aqueous solution. …”
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Toll-like receptor 4 pathway evolutionary trajectory and functional emergence by Shailya Verma, Ramanathan Sowdhamini, Ramanathan Sowdhamini, Ramanathan Sowdhamini

“…IntroductionToll-like receptors 4 (TLR4) recognize lipopolysaccharides (LPS) from bacteria as their conventional ligands and undergo downstream signaling to produce cytokines. …”
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