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Biochemical simulations

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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Computational prediction of high-risk non-synonymous SNPs in human ApoE and their structural impact on amyloid-β interaction in Alzheimer’s disease pathogenesis

Md. Mainuddin Hossain, Juthi Adhikari, Amit Dutta, Afia Khandaker, Sirajul Islam, Md Masuder Rahman, Abu Zaffar Shibly

published 02 Sep 2025

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Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

Arif Mermer, Aydın Tahmasebifar, Sami A. Al-Hussain, Gizem Tatar Yılmaz, Zeynep Dilan Turgut, Aqsa Mushtaq, Ameer Fawad Zahoor, Ali Irfan, Magdi E. A. Zaki

published 26 Aug 2025

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Probing the effect of PEG-DNA interactions and buffer viscosity on tethered DNA in shear flow

Fatema Tuz Zohra, Huda Al-Zuhairi, Jefferson Reinoza, HyeongJun Kim, Andreas Hanke

published 25 Aug 2025

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Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

published 22 Aug 2025

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Characterization of multi-targeted insulin-mimetic antidiabetic peptides using in silico approaches

Anas Bilal, Ghulam Mustafa

published 19 Aug 2025

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