Biomarker discovery and phytochemical interventions in Alzheimer's disease: A path to therapeutic advances by Mithila Debnath, Mahir Azmal, Rashid Taqui, Moshiul Alam Mishu, Ajit Ghosh

“…Purpose: The study aimed to adopt a new strategy to identify and characterize potential biomarkers and therapeutic phytochemicals for AD by integrating gene expression data and computational analysis. …”
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Reliable protein–protein docking with AlphaFold, Rosetta, and replica exchange by Ameya Harmalkar, Sergey Lyskov, Jeffrey J Gray

“…This new strategy demonstrates the success possible by integrating deep learning-based architectures trained on evolutionary information with physics-based enhanced sampling. …”
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Analysis of potential molecular targets and mechanisms of brominated flame retardants in causing osteoarthritis using network toxicology, machine learning, SHAP analysis, and molec... by Yu Liu, Guohang Shen, Zidong Xia, Ruoyan Wang, Yupei Dai

“…Molecular docking and molecular dynamics (MD) simulations were then performed to evaluate the binding interactions and stability between BDE-47 and FKBP5. …”
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Elucidating the role of carrier proteins in cytokine stabilization within double emulsion‐based polymeric nanoparticles by Emily R. Rhodes, Nicole B. Day, Emma C. Aldrich, C. Wyatt Shields IV, Kayla G. Sprenger

“…Experimentally, we found that hIL‐12 bioactivity is retained when released from particles in which albumin is added to the aqueous phase in molar excess to hIL‐12 and sufficient time is allowed for albumin‐hIL‐12 binding. Findings from this work have implications in establishing design principles to enhance the stability of cytokines and other unstable proteins in particles formed by double emulsification for improved stability and therapeutic efficacy.…”
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Investigation of key ferroptosis-associated genes and potential therapeutic drugs for asthma based on machine learning and regression models by Yuhang Chen, Jie Wang, Ye Zhang, Ziwei Zhang, Hong Chen, Jiaojiao Hu, Ke Zhu, Liqun Wu, Fangwei Xu

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In vivo mitochondrial ATP production is improved in older adult skeletal muscle after a single dose of elamipretide in a randomized trial. by Baback Roshanravan, Sophia Z Liu, Amir S Ali, Eric G Shankland, Chessa Goss, John K Amory, H Thomas Robertson, David J Marcinek, Kevin E Conley

“…Here, we describe the impact of a first-in-class cardiolipin-binding compound that is targeted to mitochondria and improves oxidative phosphorylation capacity (Elamipretide, ELAM) in a randomized, double-blind, placebo-controlled clinical trial.…”
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SARS-CoV-2 Envelope (E) protein interacts with PDZ-domain-2 of host tight junction protein ZO1. by Ariel Shepley-McTaggart, Cari A Sagum, Isabela Oliva, Elizabeth Rybakovsky, Katie DiGuilio, Jingjing Liang, Mark T Bedford, Joel Cassel, Marius Sudol, James M Mullin, Ronald N Harty

“…The extreme C-terminal (ECT) sequence of E also contains a putative PDZ-domain binding motif (PBM), similar to that identified in the E protein of SARS-CoV-1. …”
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Paul Nakane Prize Lecture | FROM NUCLEOLAR MORPHOLOGY TO MOLECULAR REGULATION OF GENE EXPRESSION BY PHASE SEPARATION

“…Moreover, we found that the vast majority of these proteins contain K/R rich motifs, which were previously shown as recognition sites for phosphoinositide (PIPs) binding. We hypothesize that NLIs may serve as a structural platform integrating RNA Polymerase II transcription and pre-mRNA splicing by attracting proteins which are prone to form liquid-like particles. …”
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Beta sitosterol inhibits the proliferation and migration of synoviocytes in rheumatoid arthritis via lactylation of GPI by Yongzhen Tan, Xunlong Zhong, Xiangping He, Yuying Yuan, Yunfeng Deng, Jingjie Huang, Yao Zhou, Chuhai Xie, Huaidong Peng

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Highly sensitive electrochemical immunosensor based on methylene blue-reduced graphene oxide nanocomposites as signal probes for IL-6 detection in gingival crevicular fluid samples by Changfeng Zhu, Hongxin Wang, Jiyang Liu

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In Silico discovery of novel androgen receptor inhibitors for prostate cancer therapy using virtual screening, molecular docking, and molecular dynamics simulations by Xing Huang, Junjie Hu

“…Abstract This study employs an integrated computational approach to identify novel androgen receptor (AR) inhibitors, a key target in prostate cancer (PC) therapy. …”
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Bacteriocins as natural weapon against cancer: in vitro, in vivo, and in silico perspectives by Birhan Getie Assega, Kindu Nibret Tsegaye, Temesgen Mitiku, Berhanu Andualem Tsehai

“…Docking analyses suggest strong binding affinities between bacteriocins and cancer-related targets. …”
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An in-depth characterization of the major psoriasis susceptibility locus identifies candidate susceptibility alleles within an HLA-C enhancer element. by Alex Clop, Anna Bertoni, Sarah L Spain, Michael A Simpson, Venu Pullabhatla, Raul Tonda, Christian Hundhausen, Paola Di Meglio, Pieter De Jong, Adrian C Hayday, Frank O Nestle, Jonathan N Barker, Robert J A Bell, Francesca Capon, Richard C Trembath

“…Finally we showed that nine candidate susceptibility SNPs map within a HLA-C enhancer and that three of these variants co-localise with binding sites for immune-related transcription factors. …”
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Synthesis of novel sulphonamide derivatives from tunable quinolines with computational studies by Nagesh Dhanaji Chavan, S. Sarveswari, V. Vijayakumar

“…Additionally, compound 10p showed strong binding affinity and favorable pharmacokinetic properties through molecular docking studies and ADMET calculations. …”
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Evolution of iGluR ligand specificity, polyamine regulation, and ion selectivity inferred from a placozoan epsilon receptor by Anhadvir Singh, Boris S. Zhorov, Luis A. Yanez-Guerra, Alessandra Aleotti, Chloe C. Koens, C. Defne Yanartas, Yunqi Song, Federico Javier Miguez Cabello, Derek Bowie, Adriano Senatore

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Development and Application of a Novel Ultrafiltration Membrane for Efficient Removal of Dibutyl Phthalate from Wastewater by Qiang Zhou, Meiling Chen, Yushan Jiang, Linnan Zhang, Yanhong Wang

“…DBP-imprinted polymers (MIPs) synthesized via bulk polymerization were integrated into polysulfone membranes through phase inversion. …”
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Maturity related metabolomic analysis of Balanites aegyptiaca fruits with in vitro and in silico cytotoxicity evaluation by Asmaa Abdelsalam, Ehab Mahran, Eslam T. Mohamed, Arezue Boroujerdi, Hebatallah Aly

“…This study investigated the metabolic changes occurring during fruit maturation using integrated nuclear magnetic resonance (NMR) metabolomics approaches, including 1D 1H (proton), 2D heteronuclear single quantum coherence (HSQC), and 2D J-resolved NMR spectroscopy. …”
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A self-powered millifluidic device driven by triboelectric generator for the label-free and real-time detection of DNA hybridization by Tara Ghafouri, Sheida Bagherzadeh‑Nobari, Negin Manavizadeh

“…For this purpose, the biosensing interface is set up in a millifluidic chamber, integrated into the dual-mode conductor-to-dielectric triboelectric generator to stimulate the genosensor and scavenge the signal simultaneously. …”
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Selective Cleaning Enhances Machine Learning Accuracy for Drug Repurposing: Multiscale Discovery of MDM2 Inhibitors by Mohammad Firdaus Akmal, Ming Wah Wong

“…The optimized model was integrated with structure-based virtual screening via molecular docking to prioritize repurposing candidate compounds. …”
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In silico characterization, structural modeling, and molecular docking of GabP in citrus and its potential role in GABA uptake by Yasser Nehela, Nabil Killiny

“…CsgabPs are highly hydrophobic integral transmembrane transporter proteins with internal hydrophilic N- and C-terminal ends and depend on 9–12 transmembrane segments. …”
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