4 results found

A Roshan, V Dwaraknath, Mohana D. C, J Gireesha, J Vidya, Mahendra C

Multidrug-resistant (MDR) pathogens and mycotoxin contamination in food systems require safe and sustainable antimicrobial strategies. Although plant essential oils possess strong antimicrobial proper...

In Silico Pharmacology 2026-04-23 rs-9214856
Davanone Chitosan nanoparticles Nanoencapsulation Antimicrobial activity Aflatoxin B1 Fumonisin B1 Molecular docking

Tian Zhao, Dan Chen, Zongjun Chen, Qionghui Wang, Jun Qing, Qiang Huang, Yihuan Zhao, Lei Zhu

The stimulator of interferon genes (STING) is a key signaling adaptor in the cGAS-STING pathway of the innate immune system, playing a significant role in autoimmune diseases, viral infections, and ca...

Molecular Diversity 2026-04-22 rs-9357878
Stimulator of interferon genes (STING) Machine learning Molecular docking ADMET Traditional Chinese medicine compounds

Maniratnam Puli, Venkata Ramana Singamaneni, Nikitha Bennuri, Sravya Peethani, Hawanika Durgam, Sowjanya Varipelli

Context Web-based molecular docking servers are widely used in structure-based modeling due to their accessibility, yet their outputs are commonly evaluated using single-run pose accuracy metrics that...

Journal of Molecular Modeling 2026-04-22 rs-8908837
Web-based docking servers Molecular docking Active site localization Pose accuracy Reproducibility Algorithmic stability

Tianzhu Shen, Hongfei Shen, Yun Kong, Weidong Qiang, Xinwei Yu, Jiaping Wang

Apurinic/apyrimidinic endonuclease 1 (APE1) is a key enzyme in the base excision repair (BER) pathway, and its aberrant overexpression is closely associated with poor prognosis, enhanced invasiveness,...

Scientific Reports 2026-04-20 rs-9308995
APE1 virtual screening molecular docking molecular dynamics simulation MM/GBSA anticancer drug discovery
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