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Biochemical simulations

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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Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

published 13 Nov 2025

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Structural and immunological impacts of TOLLIP nsSNPs: A computational biology approach to drug discovery and immune system modulation

Obaid Habib, Saqib Ishaq, Kamran Habib, Aishma Khattak, Wei Yang, Zesong Li, Kainat Bukhari, Amin Ullah, Ajaz Ahmad, Qurban Ali

published 13 Nov 2025

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GCMS profiling of bioactive phytocompounds from Curculigo orchiodes Gaertn. root extract and evaluation of antioxidant, and antidiabetic activities: A computational drug development approach

Imran Mahmud, Md. Khalid Saifullah, Md. Niaj Morshed, Md. Arju Hossain, Naznin Shahria, Apurba Kumar Barman, Famim Ahmed, Md. Jakaria Islam, Toufiq Ejaj Khan, Nripendra Nath Biswas

published 05 Nov 2025

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From sea to cure: Discovery of marine-derived therapeutics against Fusarium solani in shrimps for enhancing aquaculture sustainability

Abdullah Al Siam, Avijit Kumer Paul, Shanjida Akter Joyoti, Md. Ifteker Hossain, Noimul Hasan Siddiquee, Bushra Binte Zaker, Al- Farabi, Shyamal Kumar Paul

published 31 Oct 2025

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Computational evaluation of AKT2 mutations reveals R274H and R467W as potential drivers of protein instability and inhibitor resistance in cancer therapy

Sadia Afrin Runa, Mahafujul Islam Quadery Tonmoy, Md. Ashiqul Islam, Md. Aminul Islam

published 27 Oct 2025

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