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Binding analysis

Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking

Zijing Wang, Liyuan Ma, Zhanyuan Sun, Hengyi Lv, Ruxue Ma, Mengqi Ding, Hai Li, Tao Jiang

published 17 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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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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Multi-objective QSAR prediction of ERα antagonists via SHAP-based interpretation

Jinhui Cao, Yanli Liu

published 08 Jan 2026

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Structural engineering, BSA binding and computational analysis of isonipacotate based enzyme inhibitors containing 1,2,4-triazole

Naeem A. Virk, Aziz-ur-Rehman, Javed Iqbal, Tahir Ali Chohan, Abdullah R. Alzahrani, Talha Jawaid, Zia Ur Rehman, Abida Khan

published 07 Jan 2026

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Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

published 06 Jan 2026

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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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Characterization of p53 p.T253I as a pathogenic mutation underlying Li-Fraumeni Syndrome

Nathaniel C. Holcomb, Amanda M. Harrington, Hong Pu, Berina Halilovic, Nathan R. Shelman, Shulin Zhang, Catherine Sears, Terra Armstrong, Brent Shelton, Lauren Corum, John A. D'Orazio

published 05 Dec 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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Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, Mahmood Khan, Dur E. Maknoon Razia, Sara Khan, Chengyong Dong, Liming Wang

published 30 Oct 2025

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Prediction of immunogenicity of Rh antigens using in silico analysis of binding to human leukocyte antigen peptide, Basic/Translational Research

Hee-Jeong Youk, Yong-Joon Cho, Yong-Hyun Han, Seong Who Kim, Dae-Hyun Ko

published 27 Oct 2025

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Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud A. A. Ibrahim

published 24 Oct 2025

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