Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

“…The polymerase basic protein 2 (PB2) of the influenza virus plays a crucial role in the viral replication process, making the CAP-binding domain of PB2 an attractive target for antiviral drug development. This study aimed to identify and evaluate potential inhibitors of the influenza polymerase PB2 CAP-binding domain using computational drug discovery methods. …”
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Fragment optimized chalcone derivatives targeting OmpA protein as a therapeutic approach against multidrug resistant Acinetobacter baumannii by Muhammad Naveed, Amina Abid, Tariq Aziz, Ayesha Saleem, Arooj Arshad, Khushbakht Javed, Hafiz Muzzammel Rehman, Ghulam Nabi, Mitub Al-harbi, Abdullah F. Alasmari

“…This underscores the importance of structure optimization in drug development. Overall, chalcone derivatives show promise as antibacterial agents against A. baumannii, with computational analyses aiding in compound selection and optimization. …”
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Therapeutic Potential of <i>Lappula patula</i> Extracts on Germline Development and DNA Damage Responses in <i>C. elegans</i> by Qinghao Meng, Anna Hu, Weiyu Xiao, Robert P. Borris, Hyun-Min Kim

“…The observed DNA damage and apoptosis in <i>C. elegans</i> emphasize the extract’s promising role in anti-cancer drug development. Further studies are needed to explore the therapeutic potential of these compounds in clinical settings.…”
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TAD-SIE: sample size estimation for clinical randomized controlled trials using a Trend-Adaptive Design with a Synthetic-Intervention-Based Estimator by Sayeri Lala, Niraj K. Jha

“…Methods To remove this obstacle from the drug development cycle, we present a new algorithm called Trend-Adaptive Design with a Synthetic-Intervention-Based Estimator (TAD-SIE) that powers a parallel-group trial, a standard RCT design, by leveraging a state-of-the-art hypothesis testing strategy and a novel trend-adaptive design (TAD). …”
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Current Status and Future Directions of Artificial Intelligence in Post-Traumatic Stress Disorder: A Literature Measurement Analysis by Ruoyu Wan, Ruohong Wan, Qing Xie, Anshu Hu, Wei Xie, Junjie Chen, Yuhan Liu

“…This study aims to explore the current state of research and the applicability of artificial intelligence (AI) at various stages of post-traumatic stress disorder (PTSD), including prevention, diagnosis, treatment, patient self-management, and drug development. We conducted a bibliometric analysis using software tools such as Bibliometrix (version 4.1), VOSviewer (version 1.6.19), and CiteSpace (version 6.3.R1) on the relevant literature from the Web of Science Core Collection (WoSCC). …”
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Mechanistic insights into epithelial-mesenchymal transition mediated cisplatin resistance in ovarian cancer by Taha Umair Wani, Hyun-Yi Kim, Geum-Hwa Lee, Young Je Lim, Han-Jung Chae, Ji-Ye Kim, Hyonok Yoon

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Application and development of CRISPR technology in the secondary metabolic pathway of the active ingredients of phytopharmaceuticals by Haixin Gao, Xinyi Pei, Xianshui Song, Shiying Wang, Zisong Yang, Jianjun Zhu, Qiupeng Lin, Qinlong Zhu, Xiangna Yang

“…By precisely regulating the expression of key enzymes and transcription factors, CRISPR technology not only deepens our understanding of secondary metabolic pathways in medicinal plants but also opens new avenues for drug development and the modernization of traditional Chinese medicine. …”
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Deep-Sea-Derived Isobisvertinol Targets TLR4 to Exhibit Neuroprotective Activity via Anti-Inflammatory and Ferroptosis-Inhibitory Effects by Zi-Han Xu, Ming-Min Xie, Chun-Lan Xie, Xian-Wen Yang, Jun-Song Wang

“…Compounds derived from deep-sea fungi exhibit low toxicity and potent neuroprotective effects, offering a promising source for drug development. In this study, we isolated 44 natural products from deep-sea-derived fungi and identified isobisvertinol (<b>17</b>) as a compound with anti-inflammatory and ferroptosis-inhibiting effects. …”
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Design, synthesis and biological evaluation of buthutin derivatives as cardioprotective agents by Yuan Liu, Fa-Qi Wang, Xin-Hao Hua, Shu-Han Yang, Li-Ning Wang, Yun-Sheng Xu, Chen-Yue Shao, Xiang-Bo Gou, Yu-Ming Liu

“…Abstract Natural products are the important sources in cardiovascular drug development. In this study, twenty-nine buthutin derivatives were designed, synthesized, and evaluated for their NHE-1 inhibition and protective effects on cardiomyocyte injury. …”
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Phage display as a tool for identifying HIV-1 broadly neutralizing antibodies by A. N. Chikaev, A. P. Rudometov, Yu. A. Merkulyeva, L. I. Karpenko

“…Combinatorial biology methods offer a good solution for targeting interactions of specific molecules by a high-throughput screening and are widely used for drug development, diagnostics, identification of novel monoclonal antibodies, search for linear peptide mimetics of discontinuous epitopes for the development of immunogens or vaccine components. …”
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Effects of Curcumin on Iron Overload in Rats by Gülüzar Özbolat, Arash Alizadeh Yegani

“… Background: Iron overload, common in patients with hematological disorders, is a key target in drug development. This study investigated the effects of curcumin on iron overload in rats. …”
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G-cleave LC3B biosensor: monitoring autophagy and assessing resveratrol's synergistic impact on doxorubicin-induced apoptosis in breast cancer cells by Chiao-Chun Liao, Yuqing Long, Ming-Lin Tsai, Chun-Yu Lin, Kai-Wen Hsu, Chia-Hwa Lee

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Computational biology assisted exploration of phytochemicals derived natural inhibitors to block BZLF1 gene activation of Epstein–Bar virus in host by Muhammad Naveed, Muzamal Hussain, Tariq Aziz, Nimra Hanif, Nazia Kanwal, Arooj Arshad, Ayaz Ali Khan, Abdulrahman Alshammari, Metab Alharbi

“…Natural inhibitors were found in the literature and PubChem, tested with PyRx, and performed blind docking by using CB-Dock, then the top selected drug candidate from natural inhibitors was analyzed for possible drug development applications using preADMET, Molinspiration, and MD simulations. …”
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Causal relationship between immune cells and risk of heart failure: evidence from a Mendelian randomization study by Wenjing Cao, Zefu Yang, Liumei Mo, Zhenhao Liu, Jiawei Wang, Zhenhong Zhang, Kui Wang, Wei Pan

“…This discovery provides a new avenue for the development of therapeutic treatments for HF and a new target for drug development.…”
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Optical Imaging Biomarkers of Drug-Induced Vascular Injury by Shu-An Lin MS, Donna L. Suresch, Brett Connolly, Gebre Mesfin, Raymond J. Gonzalez, Manishkumar R. Patel, Diane Shevell, Timothy Johnson, Bohumil Bednar

“…Drug-induced vascular injury (DIVI), defined as arterial medial degeneration/necrosis usually associated with perivascular inflammation, is frequently observed in the mesenteric arteries of rats but the relevance to humans remains a hurdle for drug development. Here, we describe the evaluation of commercially available optical imaging biomarkers using a rat DIVI model. …”
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Barlow Twins deep neural network for advanced 1D drug–target interaction prediction by Maximilian G. Schuh, Davide Boldini, Annkathrin I. Bohne, Stephan A. Sieber

“…Together, these innovations improve the efficiency and effectiveness of drug–target interactions predictions, providing robust tools for accelerating drug development and deepening the understanding of molecular interactions. …”
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Post-Translational Modifications of Proteins Orchestrate All Hallmarks of Cancer by Pathea Shawnae Bruno, Aneeta Arshad, Maria-Raluca Gogu, Natalie Waterman, Rylie Flack, Kimberly Dunn, Costel C. Darie, Anca-Narcisa Neagu

“…PTMs associated with cancer can be exploited to better understand the underlying molecular mechanisms of this heterogeneous and chameleonic disease, find new biomarkers of cancer progression and prognosis, personalize oncotherapies, and discover new targets for drug development.…”
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Phenolic Profile and Antioxidant Capacity of Invasive <i>Solidago canadensis</i> L.: Potential Applications in Phytopharmacy by Mirela Uzelac Božac, Danijela Poljuha, Slavica Dudaš, Josipa Bilić, Ivana Šola, Maja Mikulič-Petkovšek, Barbara Sladonja

“…This study highlights the therapeutic potential of <i>S. canadensis</i> and underscores the need for further research on the bioavailability, efficacy, and safety of its compounds, potentially transforming this ecological threat into a valuable resource for drug development.…”
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Improving drug repositioning with negative data labeling using large language models by Milan Picard, Mickael Leclercq, Antoine Bodein, Marie Pier Scott-Boyer, Olivier Perin, Arnaud Droit

“…Abstract Introduction Drug repositioning offers numerous advantages, such as faster development timelines, reduced costs, and lower failure rates in drug development. Supervised machine learning is commonly used to score drug candidates but is hindered by the lack of reliable negative data—drugs that fail due to inefficacy or toxicity— which is difficult to access, lowering their prediction accuracy and generalization. …”
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Advances in cardiac organoid research: implications for cardiovascular disease treatment by Ziteng Huang, Keran Jia, Yadan Tan, Yang Yu, Wudian Xiao, Xiangyu Zhou, Jingyan Yi, Chunxiang Zhang

“…This approach is vital for enhancing precision and efficiency in drug development, allowing for more effective therapeutic strategies. …”
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