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Computational chemistry

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

FAERS-based pharmacovigilance and network toxicology analysis of esomeprazole-associated osteoporosis

Yan Wang, Xiaolong Xu, [ ... ], Jue Lin

Integrative network pharmacology, transcriptomics, and molecular docking identify candidate Centella asiatica constituents and targets in neurodegenerative diseases

Yuxi Xie, Chong-Teik Lim, [ ... ], Tan Huang

Cyclodextrin inclusion complexes enhance the solubility and anti-virulence activity of metronidazole against uropathogenic Proteus mirabilis

Rehab Mahmoud Abd El-Baky, Zeinab Fathalla, [ ... ], Hamdy Abdelkader

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

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, [ ... ], Peng Chen

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, [ ... ], Mohammadmorad Farajollahi

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

Farzana Akter, Md. Nur Islam, [ ... ], Md. Murad Hossain

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

Exosomal gene-based predictive model and therapeutic target identification for Alzheimer’s disease: A bioinformatics analysis

Lei Ma, Dongfeng Wang, [ ... ], Maosong Chen

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

Hansa Gul, Iram Zahra, [ ... ], Lennin Garrido-Palazuelos

An integrated multi-omics study of key mediators and therapeutic targets for doxorubicin-induced atrial fibrillation

Zhenli Li, Sihan Liu, [ ... ], Jingtao Ma

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

Sümeyra Koç Sahin, Nouman Ali

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