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Macromolecular structure analysis

Distinct modes of interaction within eIF4F-like complexes and susceptibility to the RocA inhibitor for the Trypanosoma brucei EIF4AI translation initiation factor

Danielle M. N. Moura, Amanda L. Soares, Adalúcia da Silva, João L. A. B. Ribeiro, Jack D. Sunter, Ludmila A. Assis, Mark Carrington, Osvaldo P. de Melo Neto

published 09 May 2025

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Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan, Umar Farooq, Aneela Khushal, Tanveer A. Wani, Seema Zargar, Sara Khan

published 09 May 2025

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Two different and robustly modeled DNA binding modes of Competence Protein ComP - systematic modeling with AlphaFold 3, RoseTTAFold2NA, Chai-1 and re-docking in HADDOCK

Stian Aleksander Helsem, Kristian Alfsnes, Stephan A. Frye, Alexander Hesselberg Løvestad, Ole Herman Ambur

published 08 May 2025

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Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, Kazuki Takeda, Karin Tesaki, Eiki Takahashi, Jumpei Yasuda, Shizukaze Matsuda, Ayumu Kawasaki, Masaki Watanabe, Kosuke Otani, Muneyoshi Okada, Masakazu Sekijima, Hideyuki Yamawaki, Nobuya Sasaki

published 07 May 2025

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Finding patterns in lung cancer protein sequences for drug repurposing

Belén Otero-Carrasco, Paloma Tejera Nevado, Rafael Artiñano Muñoz, Gema Díaz Ferreiro, Aurora Pérez Pérez, Juan Pedro Caraça-Valente Hernández, Alejandro Rodríguez-González

published 07 May 2025

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The impact of mutations on TP53 protein and MicroRNA expression in HNSCC: Novel insights for diagnostic and therapeutic strategies

Ashraf Attia Mahmoud, Mohd Firdaus Raih, Edison Eukun Sage, Qurashi M. Ali, Omnia H. Suliman, Sabah A. E. Ibrahim, Osama Mohamed, Samar Abdelrazeg, Sofia B. Mohamed

published 07 May 2025

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A synonymous KCNH2 polymorphism and methadone trough level influence QTc prolongation in Kelantanese Malay recipients of methadone maintenance therapy (MMT) in Malaysia

Muhammad Irfan Abdul Jalal, Muhammad-Redha Abdullah-Zawawi, Nurfadhlina Musa, Basyirah Ghazali, Zalina Zahari, Nasir Mohamad

published 05 May 2025

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Inhibition of xpt Guanine Riboswitch by a synthetic nucleoside analog

Swapan S. Jain, Emily C. McLaughlin, Gabriel G. Perron, Mallikarjunachari Uppuladinne, Seoyoung Kim, Katherina Gindinova, Silvie H. Lundgren, Liad Elmelech, Uddhavesh Sonavane, Rajendra Joshi, Korrapati Narasimhulu

published 05 May 2025

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Investigating the quaternary structure of a homomultimeric catechol 1,2-dioxygenase: An integrative structural biology study

Arisbeth Guadalupe Almeida-Juarez, Shirish Chodankar, Liliana Pardo-López, Guadalupe Zavala-Padilla, Enrique Rudiño-Piñera

published 05 May 2025

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Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

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A divide-and-conquer approach based on deep learning for long RNA secondary structure prediction: Focus on pseudoknots identification

Loïc Omnes, Eric Angel, Pierre Bartet, François Radvanyi, Fariza Tahi

published 25 Apr 2025

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Molecular activity of bioactive phytocompounds for inhibiting host cell attachment and membrane fusion interacting with West Nile Virus envelope glycoprotein

Noimul Hasan Siddiquee, Shanjida Akter Joyoti, Bushra Binte Zaker, Mansura Akter Eva, Alif Islam Nava, Nusrat Jahan Mridu, Al Amin Shawon, Sanjida Rahman, Tasnuva Jamil Chowdhury, Susmita Sarkar Katha, Md. Rafiul Islam, Mohammad Sharif Uddin

published 24 Apr 2025

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Identification of potential riboswitch elements in Homo sapiens mRNA 5’UTR sequences using positive-unlabeled machine learning

William S Raymond, Jacob DeRoo, Brian Munsky

published 24 Apr 2025

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