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Computational chemistry

Induction of zinc conjugated with Doxorubicin for the prevention of aggregating β-catenin in the Wnt signaling pathway investigated through computational approaches

Gomathi Rajagopal, Balajee Ramachandran, [ ... ], Goyitom Gebremedhn Gebru

Network pharmacology and in silico analysis reveal Kochiae Fructus as a potential therapeutic against atopic dermatitis through immunomodulatory pathway interactions

Shakeel Ahmad Khan

A comprehensive study on characterization of biosynthesized copper-oxide nanoparticles, their capabilities as anticancer and antibacterial agents, and predicting optimal docking poses into the cavity of S. aureus DHFR

Ehab S. Gad, Salem S. Salem, [ ... ], Medhat E. Owda

SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress

Yao Dong, Ru Jia, [ ... ], Na Li

Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants

Karabo Maselepe Makoana, Clarissa Marcelle Naidoo, [ ... ], Nqobile Monate Mkolo

In vitro experiments and network pharmacology-based investigation of the molecular mechanism of neferine in the treatment of gastric cancer

Shicong Huang, Yi Nan, [ ... ], Ling Yuan

Identification of glucocorticoid-related genes in systemic lupus erythematosus using bioinformatics analysis and machine learning

Yinghao Ren, Weiqiang Chen, [ ... ], Weiliang Wang

Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect

Tian-Wang Zhu, Yu Zheng, Rui-Xin Li

The study on the adsorption characteristics of anthracite under different temperature and pressure conditions

Danan Zhao, Xiaofei Ke, [ ... ], Qu Du

Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives

Md. Din Islam, Joyanta Kumar Saha, [ ... ], Mohammad Mostafizur Rahman

In Vitro and In Silico Antidiabetic Efficacy of Solanum lasiocarpum Dunal Fruit Extract

Jing Zhao, Ahmed Abdulkareem Najm, [ ... ], Shazrul Fazry

Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections

Saadia Jabeen, Muhammad Umer Khan, [ ... ], Qurban Ali

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, [ ... ], M. Nazmul Hoque

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