dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors by Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios

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Computational identification of anti-cancer compounds targeting the RNA-binding domain of human FOX-1 protein (RBFOX1) by Muhammad Tahir ul Qamar, Pablo Sanz-Jimenez, Shaima Rabeea Banoon, Xi-Tong Zhu, Fahad M. Aldakheel, Nahlah Makki Almansour, Leen A. Aldaiji, Wafa Abdullah I. Al-Megrin, Faisal Ahmad

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Computational and in vitro evaluation of sumac-derived ©Rutan compounds towards Sars-CoV-2 Mpro inhibition by Muzaffar Kayumov, Parthiban Marimuthu, Parthiban Marimuthu, Jamoliddin Razzokov, Jamoliddin Razzokov, Jamoliddin Razzokov, Nurkhodja Mukhamedov, Nurkhodja Mukhamedov, Akmal Asrorov, Nodir S. Berdiev, Jamolitdin F. Ziyavitdinov, Ansor Yashinov, Ansor Yashinov, Yuliya Oshchepkova, Shavkat Salikhov, Sharafitdin Mirzaakhmedov

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Discovery of a heparan sulfate binding domain in monkeypox virus H3 as an anti-poxviral drug target combining AI and MD simulations by Bin Zheng, Meimei Duan, Yifen Huang, Shangchen Wang, Jun Qiu, Zhuojian Lu, Lichao Liu, Guojin Tang, Lin Cheng, Peng Zheng

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Baicalein inhibits PRRSV through direct binding, targeting EGFR, and enhancing immune response by Jing Wu, Qi Lu, Jing Hou, Yueqin Qiu, Min Tian, Li Wang, Kaiguo Gao, Xuefen Yang, Zongyong Jiang

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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

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Evaluation of fluorinated phospholipid analogs: A study on ADMET profiles, molecular docking and dynamics simulation in anticancer therapy by Saqib Ishaq, Obaid Habib, Abdul Aziz, Raheel Tahir, Hira Mushtaq, Said Hassan, Sarah Sarwar, Mohammad S. Mubarak, Ajaz Ahmad, Amin Ullah

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Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines by Chaithra R Shetty, C. S. Shastry, Parasuraman P, Srinivas Hebbar

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Harnessing the Power of Machine Learning Guided Discovery of NLRP3 Inhibitors Towards the Effective Treatment of Rheumatoid Arthritis by Sidra Ilyas, Abdul Manan, Chanyoon Park, Hee-Geun Jo, Donghun Lee

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Computational analysis of Allium sativum compounds to identify thermolabile hemolysin inhibitors against Vibrio alginolyticus in shrimp by Sayed Mashequl Bari, Nafees Bin Reza, Meamaching Marma, Sk. Foisal Ahmed, Md Arif Hussain, Md Naimuddin Jabed, Md Alomgir Hossain, Maria Manzoor, Md Saiful Alam

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Molecular Dynamics-Based Two-Dimensional Simulation of Powder Bed Additive Manufacturing Process for Unimodal and Bimodal Systems by Yeasir Mohammad Akib, Ehsan Marzbanrad, Farid Ahmed

Subjects: “…molecular dynamics (MD) simulation…”
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Structure- and Ligand-Based Virtual Screening for Identification of Novel TRPV4 Antagonists by Atefeh Saadabadi, Linda Wilkman, Marja Rantanen, Ari-Pekka Koivisto, Outi M. H. Salo-Ahen

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Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study by Mai M. El-Daly, Leena H. Bajrai, Thamir A. Alandijany, Isra M. Alsaady, Hattan S. Gattan, Meshari M. Alhamdan, Vivek Dhar Dwivedi, Esam I. Azhar

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Domperidone inhibits dengue virus infection by targeting the viral envelope protein and nonstructural protein 1 by Nuttapong Kaewjiw, Thanawat Thaingtamtanha, Damini Mehra, Wanida Chawnawa, Tanapan Prommool, Chunya Puttikhunt, Adisak Songjaeng, Kessiri Kongmanas, Panisadee Avirutnan, Prasit Luangaram, Chatchawan Srisawat, Sittiruk Roytrakul, Stephan A. Bäurle, Sansanee Noisakran

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