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Computational chemistry

System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, Hashim M. Aljohani, Wejdan Hussain Owaydhah, Mohammad Ahmad Alobaidy, Naief Dahran, Hind M. Naffadi, Alaa Abdulaziz Eisa

published 20 Feb 2026

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Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, Aisha Qayyum, Sibghat Mansoor Rana, Khuram Ashfaq, Hafiz Muhammad Mazhar Asjad, Talha Ali Chohan, Abdulwahab Alamri, Ahmed Alsolami, Fawwaz F. Alshammrie, Hammad Saleem, Sirajudheen Anwar

published 19 Feb 2026

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In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, Muhammad Abu Bakar, Adnan Shakoor, Abdul Wasy Zia

published 13 Feb 2026

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Exploring the toxicological mechanisms of Benzo[a]anthracene (BaA) exposure in lung adenocarcinoma (LUAD) via network toxicology, machine learning, and multi-dimensional bioinformatics analysis

Zhiyao Shi, Zhiyong Fang, Qiang Qin, Yu Gao, Xi Yang, Likun Liu, Xixing Wang

published 11 Feb 2026

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Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, Mamona Mushtaq, Maria Nasim, Mohammad Nur-e-Alam, Tawfeq A. AlHowiriny, Yan Wang, Zaheer Ul-Haq

published 10 Feb 2026

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Development of a novel konjac glucomannan/soy protein isolate/fatty acid composite film: Insights into the structure, properties and interaction mechanism

Xiumei Wang, Qingyu Song, Lulu Li, Wenting Lin, Xiaoxu Zhao, Jie Pang

published 09 Feb 2026

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Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, Asim Kumar Bepari, Hasan Mahmud Reza, Murad Hossain

published 02 Feb 2026

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Impingement of systems containing suspending droplets and coming ones at the nanoscale

Liwei Sun, Yi Guo, Tianshi Yang, Xudong Ma

published 02 Feb 2026

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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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