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Biochemical simulations

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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Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, Abdulrahim A. Alzain, Bhoomendra A. Bhongade, Laila Ejaz, Hamnah Baig, Robert C. Robinson, Mohamed El-Tanani

published 28 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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Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies

Muharib Alruwaili, Sonia Younas, Abozer Y. Elderdery, Intisar Alruwaili, Jeremy Millis, Muhammad Umer Khan, Hasan Ejaz

published 13 Jan 2026

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Evaluation of the uncertainty in calculating nanodosimetric quantities due to the use of different interaction cross sections in Monte Carlo track structure codes

Carmen Villagrasa, Giorgio Baiocco, Zine-El-Abidine Chaoui, Michael Dingfelder, Sébastien Incerti, Pavel Kundrát, Ioanna Kyriakou, Yusuke Matsuya, Takeshi Kai, Alessio Parisi, Yann Perrot, Marcin Pietrzak, Jan Schuemann, Hans Rabus

published 09 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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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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A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Zixuan Zhao, Zhengxin Huang, Kaiming Wang, Hua Zhang, Ying Ren, Jinjin Tong

published 26 Dec 2025

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In-silico core proteome analysis for chimeric vaccine development against tick-borne tularemia

Bader S. Alotaibi, Fatiha Khan, Muhammad Bilal Iqbal Rehmani, Fizza Arshad, Muhammad Umer Khan, Umar Nishan, Abid Ali, Khaled Fahmi Fawy, Sarah A. Altwaim, Saeed M. N. Alasmari, Hanna Dib, Mohibullah Shah

published 26 Dec 2025

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Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment

Md. Habib Ullah Masum, Syed Mohammad Lokman, Kazi Chamonara, Md Shahidur Rahman, Erfanul Haq Chowdhury, Rehana Parvin, Md. Rimon Bhuiyan, Md Nafis Enam, Ahmad Abdullah Mahdeen

published 22 Dec 2025

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