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Molecular dynamics

Network pharmacology and molecular simulation study on the multi-target gene regulatory mechanism of Isatis indigotica against hepatic inflammation

XueRu Li, Yang Wang, HuiJun Cheng, Rong Chen, XiaoLu Chen

published 13 Aug 2026

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A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, Ye Jia, Zhe Liu, Donghui Cao, Yanrong Tian, Haifeng Yuan

published 11 Aug 2026

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Identification of senescence-related genes in diagnosing idiopathic pulmonary fibrosis via integrating bioinformatics analysis and machine learning

Chenchun Ding, Ziwei Ye, Pu Zeng, Weibin Chen

published 07 Aug 2026

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Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

published 24 Jul 2026

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Integrated computational analysis identifies FABP4, PTGS2, and HPGD as Key molecular targets linking PET microplastic exposure to metabolic dysfunction-associated steatotic liver disease

Yi Zhang, Yao Yu, Bin Ge, Dacai Gong, Lan Zheng, Yuanyi Wang, Peng Chen

published 24 Jul 2026

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Orientation of Gp96 and Calreticulin T-cell epitopes in a multiepitope HPV16 E7 vaccine construct affects predicted immunostimulatory properties: An in silico and expression validation study

Giti Esmail Nia, Zahra Shahosseini, Elahe Akbari, Hadi Bamehr, Fatemeh Heidarnejad, Monireh Mohsenzadegan, Azam Bolhassani, Mohammadmorad Farajollahi

published 24 Jul 2026

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Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, Md. Easin Mia, Md. Adnan Munim, Md. Murad Hossain

published 22 Jul 2026

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In silico identification and biophysical characterization of candidate antimicrobial peptides from the Indian marine microbiome targeting multidrug-resistant ESKAPE pathogens

Sreelakshmi K. V, Nasri Thaha, Budheswar Dehury

published 22 Jul 2026

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Computational and experimental evaluation of Pisolithus arhizus metabolites targeting major efflux pumps of mastitis-associated Staphylococcus aureus

Hansa Gul, Iram Zahra, Zahida Nasreen, Haris Ahmed Khan, Muhammad Naeem-ul-Hassan, Nouman Ahmad, Nasir Assad, Dawit Kifle, Lennin Garrido-Palazuelos

published 16 Jul 2026

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AI-driven molecular diversification and ligand-based optimization of macitentan derivatives targeting VEGFR1 and endothelin signaling pathways

Sümeyra Koç Sahin, Nouman Ali

published 30 Jun 2026

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Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, Florence Ezinwa Nkemehule, Adedoyin John-Joy Owolade, Micheal Abimbola Oladosu, Wilberforce K. Ndarawit, Daramola Oluwasegun Oluwatobiloba, Moses Adondua Abah, Fidelis Ngugi, Njogu M. Kimani, Damilola Samuel Bodun

published 26 Jun 2026

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Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, Fahmi Smaoui, Salim Kraiem, Mohamed Ali Mosrati, Mohamed Sami Aifa

published 22 Jun 2026

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Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, Aisha Qayyum, Abdullah Yahya Abdullah Alzahrani, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan, Khuram Ashfaq

published 22 Jun 2026

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