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Biochemical simulations

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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Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, Md. Faisal Bin Abdul Aziz, Md. Tanzimur Rahman Tanjil, Liton Chandra Das, Antora Kar, Fatematuz Zuhura Evamoni, Md. Mahbub Morshed

published 11 Sep 2025

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Identification of silibinin and isotretinoin as potent up-regulators of sFRP4 (Wnt antagonist): In silico prediction and in vitro validation in breast cancer

Rehana Ramzan, Shazia Anwer Bukhari, Azhar Rasul

published 08 Sep 2025

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Unveiling the mechanism of Pogostemon cablin (Blanco) Benth in treating heat illnesses via network pharmacology and molecular simulation

Xiang Li, Sishi Jiang, Haili Li, Shilin Li, Yingchun Hu

published 08 Sep 2025

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A novel sulfamoylphenyl-dihydro-thiadiazole derivative as a dual EGFR and carbonic anhydrase inhibitor for cancer therapy

Ibrahim H. Eissa, Hazem Elkady, Walid E. Elgammal, Hazem A. Mahdy, Dalal Z. Husein, Fatma G. Amin, Asmaa A. A. Elsheshiny, Shimaa. S. Abdelfattah, Aisha A. Alsfouk, Eslam B. Elkaeed, Ahmed M. Metwaly

published 04 Sep 2025

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Cheminformatics-based screening and evaluation of phytochemicals as CDK2 inhibitors in colorectal cancer therapy

Nowshin Tabassum, Md. Ekram Hossan, Md. Mujahidul Islam, Mahmudul Hasan, Md Salamoon Islam, Sunjida Masud, Firoz Ahmed, Noimul Hasan Siddiquee

published 03 Sep 2025

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