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Computational chemistry

Discovery and computational characterization of ZIKV envelope-targeted peptides from a subtractive phage display library

Mirna Burciaga-Flores, Javier Wong-Romero, Darwin Elizondo-Quiroga, Eréndira Villalobos-Sánchez, Abel Gutiérrez-Ortega, Tanya A. Camacho-Villegas, Sergio A. Águila

published 29 Jan 2026

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Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, Abdulrahim A. Alzain, Bhoomendra A. Bhongade, Laila Ejaz, Hamnah Baig, Robert C. Robinson, Mohamed El-Tanani

published 28 Jan 2026

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Potential mechanisms and effects of AFB₁-induced asthma: A comprehensive analysis based on network toxicology and molecular docking

Zhiyue Yu, Ming Gao, Xiaowen Wu, Jiaxiang Li, Baijun Liu, Rui Wang, Jing Tan, Xiangyan Yu, Limei Geng

published 20 Jan 2026

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Integrative pan-resistome and transcriptomic characterization reveals differential gene expression signatures in carbapenem-resistant Acinetobacter baumannii: Insights into efflux pump regulation and therapeutic targeting strategies

Mohanraj Gopikrishnan, George Priya Doss C

published 16 Jan 2026

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Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization

Wanting Zhong, YaYi Xiong, Jie Luo, Shujaat Ahmad, Jian Wang

published 16 Jan 2026

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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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