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Biochemical simulations

Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, Jun Ke, Zhijian Ren, Cuncheng Feng

published 09 Mar 2026

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Immunoinformatics approach to engineer a multi-epitope vaccine against SdrG in skin commensal Staphylococcus epidermidis

Shahina Akter, Gabriel Vinícius Rolim Silva, Jonas Ivan Nobre Oliveira, Umberto Laino Fulco, Xianyang Xu, Yu Vincent Fu

published 05 Mar 2026

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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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Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study

Hansa Gul, Nasir Assad, Zahida Nasreen, Nouman Ahmad, Yasir Assad, Muhammad Nauman Khan, Ahmed Vandy, Michael Lahai, Muhammad Naeem-ul-Hassan, Sezai Ercişli

published 20 Feb 2026

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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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QuPepFold: A python package for hybrid quantum-classical protein folding simulations with CVaR-optimized VQE

Akshay Uttarkar, Vidya Niranjan, Amit Saxena, Vinay Kumar

published 11 Feb 2026

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Pathogenic KRAS variants disrupt structure and dynamics: Insights from integrated computational analyses

Saqib Ishaq, Aizaz Ali, Obaid Habib, Shabir Ahmad Usmani, Irshad Ur Rehman, Abdul Aziz, Yasir Ali, Ajaz Ahmad, Amin Ullah

published 11 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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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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In-silico characterization of deleterious non-synonymous SNPs in the human S1PR1 gene reveals structural instability and altered ligand affinity

Sangram Biswas, Dipankar Sardar, Md. Arju Hossain, Soharth Hasnat, Arif Hossain Ramjan, Ummah Kulsum Nazifa, Fatema-Tuz Zohora, Ishrat Jahan Esha, Chandrika Mondal, Abdul Barik, M. Nazmul Hoque

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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