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Hydrogen bonding

Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, Heng Jiang, Biao Deng, Zhu Liang

published 23 Feb 2026

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Molecular interplay of ASNS and the PI3K-AKT-mTOR pathway in CMV and HIV co-infections: Therapeutic implications

Hao Zhang, ShuYou Yuan, ShaoXiang Ding, HongXia Bao, WenJun Chen, Bo Cai, JunKai Sun, HaoGang Zhu, Wei Lu, Ye Fang

published 20 Feb 2026

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Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, Aisha Qayyum, Sibghat Mansoor Rana, Khuram Ashfaq, Hafiz Muhammad Mazhar Asjad, Talha Ali Chohan, Abdulwahab Alamri, Ahmed Alsolami, Fawwaz F. Alshammrie, Hammad Saleem, Sirajudheen Anwar

published 19 Feb 2026

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Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, Abdelbaset Buhmeida, Asma Almuhammadi, Peter Natesan Pushparaj, Nofe Ateq Alganmi

published 13 Feb 2026

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Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, Mamona Mushtaq, Maria Nasim, Mohammad Nur-e-Alam, Tawfeq A. AlHowiriny, Yan Wang, Zaheer Ul-Haq

published 10 Feb 2026

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Development of a novel konjac glucomannan/soy protein isolate/fatty acid composite film: Insights into the structure, properties and interaction mechanism

Xiumei Wang, Qingyu Song, Lulu Li, Wenting Lin, Xiaoxu Zhao, Jie Pang

published 09 Feb 2026

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Identification of antimicrobial compounds in Dipsacus inermis via phytochemical profiling, in vitro assessment, and advanced computational techniques

Drakhshaan, Tahir Ali Chohan, Aisha Qayyum, Abdullah R. Alzahrani, Ahd A. Mansour, Hayat Ali Alzahrani, Abida Khan, Muhammad Umer Khan

published 06 Feb 2026

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In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, Md Selim Reza, Md. Al Amin Pappu, Md. Rezaul Karim, Marzia Sultana, Mohammad Tarequl Islam, Munirul Alam, Md Nurul Haque Mollah, Md. Mamun Monir

published 02 Feb 2026

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Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, Asim Kumar Bepari, Hasan Mahmud Reza, Murad Hossain

published 02 Feb 2026

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Uralenol, Glycyrol, and Abyssinone II as potent inhibitors of fibroblast growth factor receptor 2 from anti-cancer plants: A deep learning and molecular dynamics approach

Alomgir Hossain, Md. Sanowar Hossan, Md. Shahanur Prodhan, Md. Nahid Hasan Joy, Muntasir Rahman Siam, Md. Ekhtiar Rahman, Mohammad Nurul Matin

published 30 Jan 2026

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GC-MS based bioactive profiling of Phyllanthus niruri and its antibacterial potential through experimental and computational studies

Zubair Khalid Labu, Samira Karim, Maria Afroz, Umme Kulsum Batul, Lina Akther, Md. Tarekur Rahman, Sarder Arifuzzaman

published 23 Jan 2026

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Extraction of anthocyanins from jambolan fruit using ethanol and deep eutectic solvents: Bioactivity, cytotoxicity, and application as a natural colorant

Pedro Victor Crescêncio de Freitas, Carlos Eduardo de Araújo Padilha, Marcos dos Santos Lima, Patrícia Prado Augusto, Patrícia Santos Lopes, Cristiane Fernandes de Assis, Emanuel Neto Alves de Oliveira, Francisco Caninde de Sousa Junior

published 21 Jan 2026

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Oxyphenbutazone improves memory and learning impairments in LPS-induced neurotoxicity via modulating TGF-β/NF-κB/IκB-α pathways: In silico and in vivo study

Khalid Saad Alharbi, Muhammad Afzal, Sattam Khulaif Alenezi, Reem ALQahtani, Tariq G. Alsahli, Faisal Imam, Imran Kazmi

published 20 Jan 2026

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