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Biochemical simulations

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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Discovery of F-18 labeled repurposed CNS drugs by computational strategy for effective tau imaging and alzheimer’s diagnosis

Pan Tang, Xuehua Chen, Pingping Li, Ling Zhang, Bin Tang, Jun Wen, Yan Liu, Iqra Kalsoom, Chong Cheng

published 22 Dec 2025

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Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

published 12 Dec 2025

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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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Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, Nazila Arbab Soleimani, Majid Moghbeli, Golnaz BahramAli

published 09 Dec 2025

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In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

published 08 Dec 2025

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Aotaphenazine, a rare hydrophenazine, targets topoisomerase II with anticancer efficacy: In silico to in vitro evidence

Ahmed M. Metwaly, Ibrahim H. Eissa, Wael M. Afifi, Eslam B. Elkaeed, Aisha A. Alsfouk, Ibrahim M. Ibrahim, Mohamed S. Abdelfattah

published 05 Dec 2025

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Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

published 04 Dec 2025

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Mechanistic insight into the antidiabetic effects of Ficus hispida fruits: Inhibition of intestinal glucose absorption and pancreatic beta-cell apoptosis

Nusaiba Jahan, Noimul Hasan Siddiquee, Rifayat Ara Khanom Riva, Nur Uddin Chowdhury, Marjanur Rahman Bhuiyan, Khondoker Shahin Ahmed, Hemayet Hossain, Sadikur Rahman Shuvo, AFM. Shahid Ud Daula

published 01 Dec 2025

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