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Molecular docking

Exploring the mechanism of berberine treatment for atherosclerosis combined with non-alcoholic fatty liver disease based on bioinformatic and experimental study

Shushu Wang, Kachun Lu, [ ... ], Chuanjin Luo

Metabolomics and network pharmacology-based identification of phenolic acids in Polygonatum kingianum var. grandifolium rhizomes as anti-cancer/Tumor active ingredients

Xiaolin Wan, Lingjun Cui, Qiang Xiao

In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays

Ahmed M. Metwaly, Esmail M. El-Fakharany, [ ... ], Ibrahim. H. Eissa

Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach

Funmilayo Gladys Famuyiwa, Rajesh B. Patil, [ ... ], Kolade Olatubosun Faloye

Gentiopicroside-Induced gastric cancer necroptosis via the HIF-1 signaling pathway: A study involving molecular docking and experimental validation

Bo Xiong, Mingjie Fan, [ ... ], Beibei Fan

Discovery of α-amylase and α-glucosidase dual inhibitors from NPASS database for management of Type 2 Diabetes Mellitus: A chemoinformatic approach

Wilberforce Ndarawit, Charles Otieno Ochieng, [ ... ], Njogu M. Kimani

Isoscopoletin inhibits hepatocellular carcinoma cell proliferation via regulating glycolysis-related proteins

Chenyao Ruan, Chen Wang, Jiawen Gu, Zhihui Zhu

Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, [ ... ], Isa Anshori

Medioresinol from Eucommiae cortex improves myocardial infarction-induced heart failure through activation of the PI3K/AKT/mTOR pathway: A network analysis and experimental study

Xueting Qin, Xuan Liu, [ ... ], Qiyao Xu

New antibacterial candidates against Acinetobacter baumannii discovered by in silico-driven chemogenomics repurposing

Kellen Christina Malheiros Borges, Vinícius Alexandre Fiaia Costa, [ ... ], Ana Paula Junqueira-Kipnis

Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, [ ... ], Akbar Idhayadhulla

Synthesis, molecular docking study, MD simulation, ADMET, and drug likeness of new thiazolo[3,2-a]pyridine-6,8-dicarbonitrile derivatives as potential anti-diabetic agents

Fatemeh Aghahosseini, Mohammad Bayat, [ ... ], Fatemeh Safari

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