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Biochemical simulations

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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Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, Thanchanok Dontricharoen, Paveena Yamanont, Sakonwan Kuhaudomlarp, Prawit Thitiyanuwat, Bodee Nutho, Patcharee Arsakhant, Rungnapha Saeeng, Noppawan Phumala Morales, Supachoke Mangmool, Sutharinee Likitnukul

published 22 Oct 2025

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Immuno-informatics voyage through molecular mimicry of Heat Shock Proteins: Potential IBD immunopathogenesis

Mahsa Alem, Seyyed Meysam Abtahi Froushani, Nasim Hajighahramani, Saied Hosseini-Asl, Farhad Pourfarzi, Rasoul Nemati

published 16 Oct 2025

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Evaluating the pentapharmacological potency of otamixaban against lung cancer CDK2, transferase, oxidoreductase and signalling proteins

Hanadi M. Baeissa, Tahani Bakhsh, Afnan Mohammed Shakoori, Ghadir Sindi, Randa Mohammed Zaki, Mohammad Azhar Kamal, Hadeel A. Alsufyani, Alaa Hamed Habib, Arwa Ishaq A. Khayyat, Misbahuddin Rafeeq, Deeba Shamim Jairajpuri

published 09 Oct 2025

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In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents

Md. Abdul Latif, Md. Al Noman, Reaz Ahmmed, Md. Sanoar Hossain, Md. Foysal Ahmed, Md. Al Amin Pappu, Md. Shariful Islam, Tasfia Noor, Md. Hadiul Kabir, Md. Nurul Haque Mollah

published 07 Oct 2025

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Identification and 3D modeling of bioactive peptides from Lactobacillus brevis RAMULAB49 protein hydrolysate with in silico ERK1 phosphorylation inhibition activity targeting diabetic nephropathy

Reshma Mary Martiz, Ramith Ramu, Hemalatha Nambisan, Ameer Suhail, Mohammad Raish, Shashank M. Patil, Ashwini P., Mahesh B., Maciej Przybyłek, Piotr Bełdowski, Alina Sionkowska, Kefeng Li, Xijun Tang

published 22 Sep 2025

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Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

published 19 Sep 2025

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Exploratory trajectory inference reveals convergent lineages for CD8 T cells in chronic LCMV infection

Jan T. Schleicher, Revant Gupta, Dario Cerletti, Ioana Sandu, Annette Oxenius, Manfred Claassen

published 19 Sep 2025

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Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment

Samira Sanami, Shahrzad Aghaamoo, Sajjad Ahmad, Ali Fazli, Bahareh Mansouri, Jonas Ivan Nobre Oliveira, Mojgan Rahmanian

published 12 Sep 2025

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