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Computational chemistry

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, Zhaozhou Lin, Quantao Ma, Zhaohua Zhang, Jun Jia

published 13 Jan 2026

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Computational screening of natural inhibitors against Plasmodium falciparum kinases: Toward novel antimalarial therapies

Muharib Alruwaili, Sonia Younas, Abozer Y. Elderdery, Intisar Alruwaili, Jeremy Millis, Muhammad Umer Khan, Hasan Ejaz

published 13 Jan 2026

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Bioactivity of Cyperus amuricus extracts against hepatocellular carcinoma and molecular docking analysis targeting the PI3K/AKT/mTOR pathway

Thanh Luan Nguyen, Thanh Khoi Tu, Thien-Vy Phan, Chanh M. Nguyen, Khoa D. Nguyen, Minh Quan Pham, Hai Ha Pham Thi

published 09 Jan 2026

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Targeting epigenetic regulators: In-silico discovery of natural inhibitors against histone demethylase KDM4C

Mukesh Kumar, Anusha P, Soumyadip Mukhopadhyay, Subarnarekha Chowdhury, Manoj Phalak, Uma Devi, Prakash K. Shukla

published 08 Jan 2026

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Multi-objective QSAR prediction of ERα antagonists via SHAP-based interpretation

Jinhui Cao, Yanli Liu

published 08 Jan 2026

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Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

published 06 Jan 2026

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Impingement of deposited water nanodroplets with coming nanoparticles: A molecular dynamics study

Liwei Sun, Xiaojiao Zhang, Linglang Zhao, Di Lv, Keyan Lin, Yue Leng, Xiuling Wang

published 05 Jan 2026

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Mechanistic study of plastic monomers in gestational diabetes mellitus: A network toxicology and molecular docking approach

Yingying Feng, Tingting Huang

published 29 Dec 2025

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Antibacterial efficacy of Solanum muricatum aiton metabolites against methicillin-resistant staphylococcus aureus: Insights into bioactive compounds and molecular mechanisms

Sarah Samir, Fathy A. Behery, Mohamed A. Zarka, Ruqaiah I. Bedaiwi, Hesham A. Abou-Zied, Usama Ramadan Abdelmohsen, Rehab Mahmoud Abd El-Baky, Mohamed A. Mawhoup, Mai Mahrous, Reem E. S. Abdelnaem, Gerhard Bringmann, Abeer H. Elmaidomy

published 26 Dec 2025

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A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Zixuan Zhao, Zhengxin Huang, Kaiming Wang, Hua Zhang, Ying Ren, Jinjin Tong

published 26 Dec 2025

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Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses

Oussama Khibech, Haytham Bouammali, Yousra Hammouti, Mohamed bouhrim, Mohammed Merzouki, Said Abadi, Mohammed Al-zharani, Fahd A. Nasr, Ashraf Ahmed Qurtam, Boufelja Bouammalli, Allal Challioui

published 19 Dec 2025

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An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation

Rehnuma Tanjin, Md. Al-Amin, Jannatul Mawa Etee, Ayesha Siddika, Ahmadullah Siddiki, Saiful Islam Mahi, Sharmin Nur Toma, Nafisa Akter, Md. Helal Uddin, Neelima Akhter Bristy, Samira Idris Mowlee, Elmu Kabir Rafa, Md. Faruk Hossen

published 17 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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