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Molecular dynamics

An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation

Rehnuma Tanjin, Md. Al-Amin, Jannatul Mawa Etee, Ayesha Siddika, Ahmadullah Siddiki, Saiful Islam Mahi, Sharmin Nur Toma, Nafisa Akter, Md. Helal Uddin, Neelima Akhter Bristy, Samira Idris Mowlee, Elmu Kabir Rafa, Md. Faruk Hossen

published 17 Dec 2025

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Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

published 12 Dec 2025

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Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, Abdulelah Alharbi, Mona Judayba, Shahd Tahrei, Atyaf Abu eishah, Taghreed Ahmed Madkhali, Mashael Ali Hattan, Maryam Hassan Majrashi, Huda Ali Daak, Amani Hakami

published 10 Dec 2025

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Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, Nazila Arbab Soleimani, Majid Moghbeli, Golnaz BahramAli

published 09 Dec 2025

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In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

published 08 Dec 2025

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Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, Xiaowei Dai, Yang Yang, Yangyang Zhao, Boxue Song

published 04 Dec 2025

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Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

published 04 Dec 2025

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Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations

Wenxiang He, Jianwu Chen

published 17 Nov 2025

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Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

published 13 Nov 2025

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Structural and immunological impacts of TOLLIP nsSNPs: A computational biology approach to drug discovery and immune system modulation

Obaid Habib, Saqib Ishaq, Kamran Habib, Aishma Khattak, Wei Yang, Zesong Li, Kainat Bukhari, Amin Ullah, Ajaz Ahmad, Qurban Ali

published 13 Nov 2025

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Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Yanfang Li, Shaoqi Kong

published 12 Nov 2025

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Dynamic behavior of suspending nanodroplets with coming nanodroplets on solid surfaces: A molecular dynamics study

Liwei Sun, Xiaochun Pan, Jiachao Gu, Baocheng Zhan

published 07 Nov 2025

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Exposure to volatile organic compounds increases the risk of sarcopenia: Insights into association and mechanism

Maosheng Yang, Hanbin Wang, Wenlong Huang, Yi Li

published 31 Oct 2025

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