Xijiao Dihuang Decoction for Sepsis-Induced Acute Lung Injury: Network Pharmacology and Molecular Dynamics Insights by Xu J, Jiao C, Du H, Guo X, Wang M, Ma Y, Yin Y, Liu M, Shao R

“…Molecular docking revealed strong binding affinity (binding energies ≤ − 5.0 kcal/mol) for β-sitosterol with AKT1 and TNF. …”
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Pharmacological and Molecular Docking Investigation of Leaves of <i>Eriobotrya japonica</i>: Antioxidant, Enzyme Inhibition, and Anti-Inflammatory Effects by Pao-Jen Kuo, Li-Ting Chen, Sin-Min Li, Zih-Rong Chen, Jih-Jung Chen

“…Molecular docking further supported these findings, revealing that ursolic acid (<b>2</b>) exhibited stronger binding affinity to α-glucosidase (−8.7 kcal/mol) than acarbose (−5.1 kcal/mol), tormentic acid (<b>4</b>) displayed higher binding energy to AChE (−8.8 kcal/mol) compared to chlorogenic acid (−7.8 kcal/mol), and ursolic acid (<b>2</b>) (−7.5 kcal/mol) showed a binding affinity to iNOS similar to that of quercetin (−7.7 kcal/mol). …”
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Molecular Insights into the Interaction of Orexin 1 Receptor Antagonists: A Comprehensive Study Using Classical and Quantum Computational Methods by Caio Sena, Pedro Albuquerque, Jonas Oliveira, Davi Vieira

“…By elucidating drug–receptor interactions at the atomic level, this research underscores the impact of integrated computational approaches in drug discovery. …”
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Molecular basis for the calcium-dependent activation of the ribonuclease EndoU by Florian Malard, Kristen Dias, Margaux Baudy, Stéphane Thore, Brune Vialet, Philippe Barthélémy, Sébastien Fribourg, Fedor V. Karginov, Sébastien Campagne

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Genome-wide profiling of DNA repair proteins in single cells by Kim L. de Luca, Pim M. J. Rullens, Magdalena A. Karpinska, Sandra S. de Vries, Agnieszka Gacek-Matthews, Lőrinc S. Pongor, Gaëlle Legube, Joanna W. Jachowicz, A. Marieke Oudelaar, Jop Kind

“…Notably, larger hubs show increased coordination of repair protein binding, suggesting a preference for cooperative repair mechanisms. …”
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Coordinated neuron-specific splicing events restrict nucleosome engagement of the LSD1 histone demethylase complex by Robert S. Porter, Sojin An, Maria C. Gavilan, Masayoshi Nagai, Yumie Murata-Nakamura, Bo Zhou, Katherine M. Bonefas, Olivier Dionne, Jeru Manoj Manuel, Joannie St-Germain, Suzanne Gascon, Jacqueline Kim, Liam Browning, Benoit Laurent, Uhn-Soo Cho, Shigeki Iwase

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Inhibition of tau neuronal internalization using anti-tau single domain antibodies by Clément Danis, Elian Dupré, Thomas Bouillet, Marine Denéchaud, Camille Lefebvre, Marine Nguyen, Justine Mortelecque, François-Xavier Cantrelle, Jean-Christophe Rain, Xavier Hanoulle, Morvane Colin, Luc Buée, Isabelle Landrieu

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Novel FRET‐Based Biosensors for Real‐Time Monitoring of Estrogen Receptor Dimerization and Translocation Dynamics in Living Cells by Kiseok Han, Jung‐Soo Suh, Gyuho Choi, Yoon‐Kwan Jang, Sanghyun Ahn, Yerim Lee, Tae‐Jin Kim

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N‐methylation of histidine to tune tautomeric preferences in histidine‐heme coordination and enzyme‐mimetic catalysis by Ruikai Du, Yunbo Lv, Haifeng Wu, Baoli Zhang, Yuanxi Liu, Shichao Xu, Shan Li, Zhen‐Gang Wang

“…UV‐vis spectra, 1H‐NMR, and fluorescence experiments elucidate that the N‐methylation of histidine alters the self‐assembly propensity of Fmoc‐His, and affects the binding affinity of histidine to hemin iron, with Fmoc‐δmHis/hemin exhibiting stronger binding than Fmoc‐εmHis/hemin. …”
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Synthesis, characterization, quantum chemical modelling, molecular docking, in silico and in vitro assessment of 3-(2-bromo-5-fluorophenyl))-1-(thiophen-2-yl)prop-2-en-1-one by Chandra Shekhar Yadav, Iqbal Azad, Malik Nasibullah, Naseem Ahmad, Minaxi B. Lohani, Abdul Rahman Khan

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Analysis of DNA methylation changes following Cfp1 knockout in mouse spermatocytes by Chanhyeok Park, Youngsok Choi, Seonho Yoo, Hyeonwoo La, Kwonho Hong

“…Promoter methylation changes were integrated with publicly available microarray and ChIP-seq data to identify genes regulated by CFP1. …”
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Coevolution of Lentiviral Vif with Host A3F and A3G: Insights from Computational Modelling and Ancestral Sequence Reconstruction by David Nicolas Giuseppe Huebert, Atefeh Ghorbani, Shaw Yick Brian Lam, Mani Larijani

“…Inactive CD1 (Catalytic Domain 1) domains displayed greater sequence diversity and more positive surface charges than active CD2 domains, aiding nucleotide chain binding and intersegmental transfer. Despite variability, the CD2 DNA-binding grooves remained structurally consistent with conserved residues maintaining critical functions. …”
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Multifaceted Pollutant Removal by <i>Salicornia brachiata</i>: A Phytoremediation Approach by Piyoni Ruwanpathirana, Imalshi Gunawardana, Hasini Navodya, Ajith C. Herath, Dinum Perera, Manavi S. Ekanayake

“…These findings establish <i>S. brachiata</i> as a viable candidate for integrated phytoremediation in saline, contaminated water systems.…”
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ITGAV as a promising diagnostic, immunological, and prognostic biomarker in pan-cancer by Hanyang Su, Jie Wang, Xinyu Cao, Xiangqian Zhang, Huajun Zhang, Xiaojin Liu

“…However, its comprehensive expression profile and functional relevance across different cancers remain poorly understood. We conducted an integrative pan-cancer analysis of ITGAV using data from TCGA, GTEx, CCLE, and other public databases. …”
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Molecular parameters governing antibody FcγR signaling and effector functions in the context of HIV envelope by Michael V. Bick, Eduard Puig, David Beauparlant, Rebecca Nedellec, Iszac Burton, Keihvan Ardaghi, Thea R. Zalunardo, Raiza Bastidas, Xuduo Li, Javier Guenaga, Wen-Hsin Lee, Richard Wyatt, Wenwen Zhu, Max Crispin, Gabriel Ozorowski, Andrew B. Ward, Dennis R. Burton, Lars Hangartner

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Antioxidative effects of phytoaromatic compounds on the cysteine of the SKCGS peptide as a critical aggregation domain of tau by Afsaneh Roshanfekr, Zahra Moeini, Farhad Golmohammadi, Saeed Balalaie, Arefeh Seyedarabi

“…Abstract Cysteine residues play a crucial role in maintaining the structural and functional integrity of proteins, but they are highly susceptible to oxidative modifications. …”
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Deciphering cross-species reactivity of LAMP-1 antibodies using deep mutational epitope mapping and AlphaFold by Tiphanie Pruvost, Magali Mathieu, Steven Dubois, Bernard Maillère, Emmanuelle Vigne, Hervé Nozach

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Bonding Reactions of Dental Self-Adhesive Cements with Synthetic Hydroxyapatite as a Function of the Polymerization Protocol by Roger Borges, Carlos Frederico de Oliveira Graeff, Juliana Marchi, Paulo Henrique Perlatti D'Alpino

“…RelyX U200/HAp mixture under delayed photoactivation (DP) also exhibited higher binding energy between calcium moieties of the HAp and methacrylates in the cement. …”
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Hepatoprotective action of Sonchus oleraceus against paracetamol-induced toxicity via Nrf2/KEAP-1/HO-1 pathway in relation to its metabolite fingerprint and in silico studies. by Mohamed F Abdelhameed, Marawan A El-Baset, Amira R Khattab, Rehab F Taher, Mohamed A El-Saied, Asmaa S Abd Elkarim, Ahmed F Essa, Ahmed A El-Rashedy, Mohamed A Farag, Hiroshi Imagawa, Abdelsamed I Elshamy, Ahmed M Abd-ElGawad

“…Molecular docking revealed potent anti-inflammatory effects via JNK inhibition, with luteolin-O-dihexoside, isorhamnetin-O-hexoside, di-O-caffeoylquinic, and kaempferol-O-hexoside having the strongest binding affinities. MD simulations demonstrated that these compounds' complexes significantly contribute to JNK1 and JNK2's catalytic binding site.…”
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Molecular Basis of Dipeptide Recognition in <i>Drosophila melanogaster</i> Angiotensin I-Converting Enzyme Homologue, AnCE by Joanna Żukowska, Kyle S. Gregory, Adam Robinson, R. Elwyn Isaac, K. Ravi Acharya

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