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Free energy

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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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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Discovery and computational characterization of ZIKV envelope-targeted peptides from a subtractive phage display library

Mirna Burciaga-Flores, Javier Wong-Romero, Darwin Elizondo-Quiroga, Eréndira Villalobos-Sánchez, Abel Gutiérrez-Ortega, Tanya A. Camacho-Villegas, Sergio A. Águila

published 29 Jan 2026

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The mechanism of mammalian peroxidase destruction of invasive microbes

Razvan Puf, Michael L. Smith, Aatto Laaksonen

published 22 Jan 2026

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Integrative pan-resistome and transcriptomic characterization reveals differential gene expression signatures in carbapenem-resistant Acinetobacter baumannii: Insights into efflux pump regulation and therapeutic targeting strategies

Mohanraj Gopikrishnan, George Priya Doss C

published 16 Jan 2026

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Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization

Wanting Zhong, YaYi Xiong, Jie Luo, Shujaat Ahmad, Jian Wang

published 16 Jan 2026

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Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, Zhaozhou Lin, Quantao Ma, Zhaohua Zhang, Jun Jia

published 13 Jan 2026

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Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, Soumyadip Mukhopadhyay, Subarnarekha Chowdhury, Manoj Phalak, Uma Devi, Prakash K. Shukla

published 08 Jan 2026

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