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Molecular dynamics

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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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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Identification of potent antibacterial inhibitors targeting methyltransferase Mtr1/TrmD in Haemophilus influenzae via molecular dynamics simulations

Saud Almawash, Sitah Alharthi

published 28 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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Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

published 12 Aug 2025

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Atomistic study on mechanical properties of Al matrix composite with different combining forms of reinforcements

Yongchao Zhu, Na Li, Lijuan Sun, Baolin Wang, Yanlong Gao, Songtao Li

published 11 Aug 2025

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In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels

Pedro Fong, Susana Roman Garcia, Melanie I. Stefan, David C. Sterratt

published 08 Aug 2025

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ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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Interactions of substrates and phosphinyl containing inhibitors with bacterial and human zinc proteases

Fatema Amatur Rahman, Imin Wushur, Ida Kristine Østnes Hansen, Tor Haug, Klara Stensvåg, Bibek Chaulagain, Tra-Mi Nguyen, Olayiwola Adedotun Adekoya, Nabin Malla, Jan-Olof Winberg, Ingebrigt Sylte

published 01 Aug 2025

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Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, Nouha Bouali, Mamdouh M. Alshammari, Hisham N. Altayb, Muhammad Afzal, Vincenzo De Feo

published 31 Jul 2025

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