Synthesis, Antimalarial Activity and Molecular Dynamics Studies of Pipecolisporin: A Novel Cyclic Hexapeptide with Potent Therapeutic Potential by Nety Kurniaty, Taufik Muhammad Fakih, Rani Maharani, Unang Supratman, Ace Tatang Hidayat, Nurhidanatasha Abu Bakar, Xiaoshuang Wei

“…Pipecolisporin represents a promising lead for future antimalarial drug development, with its efficacy, stability, and binding characteristics laying a solid foundation for ongoing research.…”
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Synthesis and kinetic evaluation of analogs of (E)-4-amino-3-methylbut-2-en-1-yl diphosphate, a potent inhibitor of the IspH metalloenzyme by Petit, Benoît Eric, Jobelius, Hannah, Bianchino, Gabriella Ines, Guérin, Mélina, Borel, Franck, Chaignon, Philippe, Seemann, Myriam

“…AMBPP has substantial limitations for drug development due to its poor metabolic stability. Here, we investigate the replacement of the diphosphate moiety of AMBPP by more stable mimics: sulfonate, phosphonate or phosphinophosphonate. …”
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Towards New Scaffolds for Antimicrobial Activity—In Silico/In Vitro Workflow Introducing New Lead Compounds by Maria Mangana, George Lambrinidis, Ioannis K. Kostakis, Ioanna Kalpaktsi, Marina Sagnou, Chrysoula Nicolaou, Emmanuel Mikros, Stylianos Chatzipanagiotou, Anastasios Ioannidis

“…<b>Background/Objectives</b>: The rapid evolution of bacterial resistance and the high cost of drug development have attributed greatly to the dearth in drug design. …”
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Regulatory role of S1P and its receptors in sepsis-induced liver injury by Bin Wang, Bin Wang, Xiaoyu Wu, Xiaoyu Wu, Jiangfeng Cheng, Jiangfeng Cheng, Junming Ye, Junming Ye, Hongquan Zhu, Hongquan Zhu, Xiaofeng Liu, Xiaofeng Liu

“…By elucidating the role of S1P and its receptor in the pathogenesis of sepsis liver injury, this review established a molecular targeting framework, providing novel insights into clinical and drug development.…”
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Structure-based identification of HNF4α agonists: Rosmarinic acid as a promising candidate for NAFLD treatment by Xi Chen, Xinqi Zhu, Gang Wu, Xiaobo Wang, Yu Zhang, Nan Jiang

“…Hepatocyte nuclear factor 4α (HNF4α) has been identified as a pivotal regulator of lipid metabolism, making it an attractive target for drug development. In this study, we investigated the structural characteristics and binding interactions of four HNF4α agonists: Alverine, Benfluorex, N-trans caffeoyltyramine (NCT), and N-trans feruloyltyramine (NFT). …”
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Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations by Amany Belal, Aly Abdou, Samar F. Miski, Mohamed A. M. Ali, Heba I. Ghamry, Ahmad J. Obaidullah, Ahmad J. Obaidullah, Mohamed Y. Zaky, Ahmed H. E. Hassan, Ahmed H. E. Hassan, Eun Joo Roh, Eun Joo Roh, Ahmed A. Al-Karmalawy, Ahmed A. Al-Karmalawy, Mona H. Ibrahim

“…Indole-based compounds play a crucial role in antiviral drug development due to their “privileged scaffold” structure. …”
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Personalized Therapy in a Patient With EGFR-Mutated NSCLC Developing Sequential CCDC6-RET Fusion and BRAF V600E Mutation as Bypass Resistance Mechanisms by Arianna Marinello, MD, Claudia Parisi, MD, Damien Vasseur, PhD, David Combarel, PharmD, Juliette Bihoreau, NP, Pernelle Lavaud, MD, Rémy Ezzedine, MD, Lodovica Zullo, MD, Luc Friboulet, PhD, Gerard Zalcman, MD, PhD, Antoine Italiano, MD, PhD, Benjamin Besse, MD, PhD, Mihaela Aldea, MD, PhD

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Molecular Mechanism of Local Drug Delivery with Paclitaxel-Eluting Membranes in Biliary and Pancreatic Cancer: New Application for an Old Drug by Sookhee Bang, Sung Ill Jang, Su Yeon Lee, Yi-Yong Baek, Jieun Yun, Soo Jin Oh, Chang Woo Lee, Eun Ae Jo, Kun Na, Sugeun Yang, Don Haeng Lee, Dong Ki Lee

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Comparison of Concentration- and Homology-Dependent Effects of the Proinflammatory Cytokine Interleukin-1β (IL-1β) in a Bovine Chondrocyte Inflammation Model by Robert Ossendorff, Sarah Kurth, Su Wang, Max Jaenisch, Elio Assaf, Sebastian Scheidt, Kristian Welle, Christof Burger, Dieter C. Wirtz, Andreas C. Strauss, Frank A. Schildberg

“…This study provides a systematic evaluation of IL-1β-specific effects on chondrocytes in a 3D pellet culture model, which is highly relevant for comparisons of studies in OA-specific drug development.…”
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ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction by Dong Wang, Jieyu Jin, Guqin Shi, Jingxiao Bao, Zheng Wang, Shimeng Li, Peichen Pan, Dan Li, Yu Kang, Tingjun Hou

“…Therefore, computational models that achieve high accuracies in predicting Caco-2 permeability are crucial for enhancing the efficiency of oral drug development. In this study, we conducted an in-depth analysis of the characteristics of an augmented Caco-2 permeability dataset, and evaluated a diverse range of machine learning algorithms in combination with different molecular representations. …”
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Cissus quadrangularis L. hexane extract infused glyoxal cross-linked chitosan-collagen scaffold elicits early osteoinduction by Praseetha R. Nair, P.S. Unnikrishnan, Sachin J. Shenoy, G.S. Sailaja

“…Background: The induction of osteoblast activity by natural materials would possibly eliminate toxicity concerns and can serve as a better approach for regenerative drug development studies. Cissus quadrangularis Linn. (CQ) extract is a good source of β-sitosterol, phytoestrogens, β-carotene, flavonoids, etc., and aqueous CQ extract is traditionally used for bone fracture healing. …”
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Exploring the Anticancer Potential of MonoHER (7-Mono-O-(β-Hydroxyethyl)-Rutoside): Mitochondrial-Dependent Apoptosis in HepG2 Cells by Chujie Li, Yue Wang, Jian Liang, Guido R. M. M. Haenen, Yonger Chen, Zhengwen Li, Ming Zhang, Ludwig J. Dubois

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Protective and Ameliorative Effects of Hydroethanolic Extract of Piper nigrum (L.) Stem against Antiretroviral Therapy-Induced Hepatotoxicity and Dyslipidemia in Wistar Rats by Doreen Enyang, Mubo A. Sonibare, Armelle D. Tchamgoue, Lauve R. Y. Tchokouaha, Fanta S. Yadang, Gael N. Nfor, Christelle W. Kom, Patrick D. H. Betote, Cedric F. Tchinda, Steveng S. K. Tiogo, Gabriel A. Agbor

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Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity by Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

“…In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating. Since drug development is an extremely risky, costly and time-consuming process, the data obtained in this study will facilitate and guide future studies. …”
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In Silico Identification of New Anti-SARS-CoV-2 Main Protease (Mpro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hi... by Harrison Onyango, Patrick Odhiambo, David Angwenyi, Patrick Okoth

“…Unfortunately, the traditional drug development methods are time-consuming and expensive. …”
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Enhanced Generation of Human Induced Pluripotent Stem Cells from Peripheral Blood and Using Their Mesoderm Differentiation Ability to Regenerate Infarcted Myocardium by Ju-Young Kim, Han-Mo Yang, Joo-Eun Lee, Mika Jeon, Sang-Bum Bang, Jihye You, Joonoh Kim, Jaewon Lee, Jin Hur, Hyo-Soo Kim

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Structural insights into dynamics of the BMV TLS aminoacylation by Wen Yang, Ran Yi, Jing Yao, Yongxiang Gao, Shanshan Li, Qingguo Gong, Kaiming Zhang

“…These findings not only enhance our knowledge of virus-host interactions but also offer potential targets for antiviral drug development.…”
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Dissecting Causal Relationships Between Antihypertensive Drug, Gut Microbiota, and Type 2 Diabetes Mellitus and Its Complications: A Mendelian Randomization Study by He Zheng, Shiping Wu, Wenbin Wang, Weida Qiu, Yingqing Feng

“…Findings provide novel targets for the treatment of T2DM and its complications, emphasize the importance of KCNJ11 and SLC12A2 in future drug development, and highlight the significant mediating role of the genus Ruminococcus.…”
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Impact of Food Physical Properties on Oral Drug Absorption: A Comprehensive Review by Wang Z, Xu W, Liu D, Li X, Liu S, Wu X, Wang H

“…In contrast, the impact of food physical properties (such as viscosity, volume, and pH) has received less attention in drug development. This article reviewed the impact of food properties on oral drug absorption based on a comprehensive literature search, focusing on the influence of food volume and food viscosity. …”
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Ketamine effects on resting state functional brain connectivity in major depressive disorder patients: a hypothesis-driven analysis based on a network model of depression by Kasper Recourt, Joop Van Gerven, Joop Van Gerven, Nadieh Drenth, Jeroen van der Grond, Kantaro Nishigori, Nic J. Van Der Wee, Gabriël E. Jacobs, Gabriël E. Jacobs

“…Analyzing functional connectivity based on a neurocircuitry model of a specific CNS disease and drug action may be an effective approach that could result in a more targeted analysis in future pharmaco-fMRI studies in CNS drug development.…”
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