Development of a Novel mRNA Vaccine Against Pathotypes Causing Widespread Shigellosis Endemic: An In-Silico Immunoinformatic Approach by Abdur Razzak, Otun Saha, Khandokar Fahmida Sultana, Mohammad Ruhul Amin, Abdullah bin Zahid, Afroza Sultana, Uditi Paul Bristi, Sultana Rajia, Nikkon Sarker, Md Mizanur Rahaman, Newaz Mohammed Bahadur, Foysal Hossen

“…Structural evaluations of the complex, including radius of gyration, root mean square deviation, root mean square fluctuation, and solvent accessibility, confirmed the vaccine’s structural integrity, and stability under physiological conditions. …”
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Effect of Alkali Source on Crystal Regulation and Ethanol Gas Sensing Properties of Nano-ZnO by Yinying Liao, Lu Qiu, Yunfei Ouyang, Dayang Feng, Shiyi Huang, Zhaoyang Zhang, Xinyao Xie, Junwei Ke, Tianhao Liu, Xiangxiang Chen, Hongshan Bi, Weiran Zuo

“…TEM, XPS, and FTIR were employed to further analyze the crystal structure and binding energy of ZnO. To elucidate the underlying mechanisms, density functional theory (DFT) calculations combined with electron depletion layer theory were applied to assess charge transfer processes and identify the most sensitive ZnO crystal planes for ethanol detection. …”
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Sequence and taxonomic feature evaluation facilitated the discovery of alcohol oxidases by Yilei Han, Xuwei Ding, Junjian Tan, Yajuan Sun, Yunjiang Duan, Zheng Liu, Gaowei Zheng, Diannan Lu

“…The multi-scale features underpinning catalytic mechanisms and processes, which are scattered across various data sources, have not been sufficiently integrated to be effectively utilized in enzyme mining. …”
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L-serine-O-sulfate alters cellular ultrastructure and mitigates the capacity of biofilm formation in Streptococcus mutans UA159 via interfering with glutamate racemase by Jianying Zhang, He-Ling Wang, Tianyu Ding, Yingjie Sun, Shaotai Wang, Chengcheng Yin

“…Computational docking predicted LSOS binding to MurI, while circular dichroism spectroscopy confirmed LSOS-induced structural perturbations in recombinant MurI. …”
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Influence of Blood Components on Neuroinflammation, Blood–Brain Barrier Breakdown, and Functional Damage After Acute Subdural Hematoma in Rats by Daniel Jussen, Syamend Saeed, Tatjana Jablonski, Harald Krenzlin, Kristin Lucia, Tobias Kraemer, Oliver Kempski, Marcus Czabanka, Florian Ringel, Beat Alessandri

“…Integrity of the BBB was evaluated with albumin and matrix metalloproteinase 9 (MMP9) staining. …”
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Human Metabolism of Sirolimus Revisited by Baharak Davari, Touraj Shokati, Alexandra M. Ward, Vu Nguyen, Jost Klawitter, Jelena Klawitter, Uwe Christians

“…Our integrated approach of experimental and computational analyses lays the groundwork for future investigations into the pharmacodynamic and toxicodynamic effects of SRL metabolites on the mTOR pathway.…”
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Decoding regulatory programs underlying placode and dermal condensate cell fate commitment during hair follicle induction via single‐cell multi‐omics analysis by Fang Li, Minghao Li, Tongtong Zhang, Menghua Sui, Hasan Khatib, Xin Wang

“…To identify cell‐type‐specific chromatin accessibility patterns in the developing HF, we integrated chromatin accessibility and transcriptome profiles at single‐cell resolution during the murine HF induction stage. …”
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Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights by Poojaben M. Prajapati, Saumya K. Patel, Rakesh M. Rawal, Komal G. Lakhani, Komal G. Lakhani, Rasmieh Hamid, Bharat B. Maitreya

“…This study integrates network pharmacology, molecular docking, and molecular dynamics simulations to characterize the bioactive compounds in C. lancifolius and elucidate a plausible mechanism for its therapeutic action against hepatocellular carcinoma.…”
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Multi-omics analysis of the anti-cancer effects of curcumol in endometrial carcinoma by Jumin Xie, Ying Zhu, Haozhen Bai, Zean Song, Shukai Qiu, Youyi Xie, Shuqiong Wan

“…Molecular docking and simulation confirmed strong binding affinities between curcumol and the PGR and RPS6KA1 targets. …”
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Interface-aware molecular generative framework for protein–protein interaction modulators by Jianmin Wang, Jiashun Mao, Chunyan Li, Hongxin Xiang, Xun Wang, Shuang Wang, Zixu Wang, Yangyang Chen, Yuquan Li, Kyoung Tai No, Tao Song, Xiangxiang Zeng

“…These features are integrated into a Conditional Wasserstein Generative Adversarial Network, which trains the model to generate compound representations targeting PPI interfaces. …”
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Greenness assessment and phototoxicity of rose bengal and methylene blue on immature aquatic stages of malaria vector Anopheles pharoensis by Ahmed Z. I. Shehata, Ahmed A. El-Mehdawy, Mohammed A. Mahmoud, Lina A. Abou El-Khashab, Ahmed M. Saleh, Ahmed N. G. Abdel-Aziz, Nader A. Bakr, Heba F. Abd-Elkhalek, Mohamed A. M. El-Tabakh

“…Molecular docking against the AChE protein (PDB ID: 6xyu) confirmed insecticidal bioactivity, with methylene blue exhibiting superior binding affinity, aligning with the in-vitro larvicidal results. …”
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A lactate-related tSNE signature defines prognostic subtypes of bladder cancer and reveals LINC01094-mediated VIM stabilization in metastasis and drug resistance by Pu Zhang, Hegan Zhang, Wanli Yu, Dage Fan, Yao Pan, Wei Zhuang, Fangzhen Cai, Qingliu He

“…This score demonstrated prognostic value and was integrated into a nomogram confirmed by a calibration curve. …”
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SNX10 in autosomal recessive osteosclerosis, osteosarcoma, rheumatoid arthritis, and osteoporosis: molecular mechanisms and therapeutic implications by Sijia Liu, Huili Deng, Junjie Liu, Jun Zhang, Xier Chen, Xuchang Zhou, Chengqiang Zheng

“…SNX10, as a member of the sorting nexin family, exerts unique regulatory functions in membrane transport through its phospholipid-binding properties mediated by the PX (phox homology) domain. …”
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Identifying prioritization of therapeutic targets for ankylosing spondylitis: a multi-omics Mendelian randomization study by Lingyu Dai, Lan Xia, Guannan Su, Yu Gao, Qingyan Jiang, Peizeng Yang

“…Molecular docking results displayed stable binding between predicted candidate drugs and these aforementioned proteins. …”
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EphA‐Mediated Regulation of Stomatin Expression in Prostate Cancer Cells by Masanari Nishida, Akira Sato, Akio Shimizu, Nor Idayu A. Rahman, Akinori Wada, Susumu Kageyama, Hisakazu Ogita

“…We previously showed that the expression of an integral membrane protein, called stomatin, was increased in cancer cells following their association with stromal cells. …”
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Identification of key molecular targets for stachyose in hepatocellular carcinoma: focus on STAT3 and FN1 by Haihua Chen, Xianyou Wang, Jiongcheng Ying, YuQin Huang, Yuxi Liu, Yifu Feng, Binbo Fang, Binbo Fang

“…This study aimed to predict potential targets of STA in HCC treatment and to identify key hub genes.MethodsBy integrating multiple public databases and bioinformatics tools, we screened 34 candidate targets and constructed STA’s action network and PPI network in HCC. …”
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Proteomics Used in Identifying Novel Correlates of Disease in Pediatric Metabolic Dysfunction‐Associated Steatotic Liver Disease by Diego Paine‐Cabrera, Lisa K. Harvey, Michele T. Pritchard, John Thyfault, Antonio Artigues, Udayan Apte, Voytek Slowik

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Mass Spectrometric Based Metabolomics of the Saudi Cultivar of Fenugreek (<i>Trigonella foenum-graecum</i> L.): A Combined GC-MS, Antimicrobial and Computational Approach by Nujud A. M. Almuzaini, Abdel Moneim E. Sulieman, Naimah A. Alanazi, Riadh Badraoui, Emad M. Abdallah

“…This study aimed to comprehensively assess the phytochemical composition and antimicrobial potential of the Saudi cultivar of fenugreek using an integrative approach combining in vitro and in silico methodologies. …”
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Chuanxiong Rhizoma regulates ferroptosis and the immune microenvironment in ischemic stroke through the JAK-STAT3 pathway by Qianxi Ge, Zhimin Wang, Jiaxiang Yu, Xiuzhi Feng, Jiquan Li, Xiaoqing Zhang, Shaohong Wang, Lie Wang, Yiran Chen

“…Notably, the active components mandenol and myricanone demonstrated strong binding affinities with these five targets, which validated the results from network-based analysis. …”
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Calculation Model for the Degree of Hydration and Strength Prediction in Basalt Fiber-Reinforced Lightweight Aggregate Concrete by Yanqun Sun, Haoxuan Jia, Jianxin Wang, Yanfei Ding, Yanfeng Guan, Dongyi Lei, Ying Li

“…Additionally, the calculation model for the final degree of hydration in the ternary binding system was also revised based on the maximum heat release at different water-to-binder ratios. …”
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