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Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy
published 10 Apr 2026
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Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis
published 10 Apr 2026
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Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations
published 09 Apr 2026
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Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma
published 09 Apr 2026
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Computational and immunoinformatics approaches for designing phytocompound-based drugs and a multi-epitope vaccine targeting FemA, a cell wall protein of Staphylococcus aureus
published 07 Apr 2026
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Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations
published 03 Apr 2026
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Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems
published 03 Apr 2026
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Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction
published 01 Apr 2026
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Unraveling the toxicological impact of Bisphenol A exposure on dermatomyositis: An integration of network toxicology and machine learning approaches
published 30 Mar 2026
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Unveiling the deformation and crack mechanism of glass nanostructure embossing: A molecular dynamics study at experimental scale
published 24 Mar 2026
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Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance
published 23 Mar 2026
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Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking
published 23 Mar 2026
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A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes
published 20 Mar 2026
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