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In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations
published 18 May 2026
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In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations
published 14 May 2026
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The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings
published 14 May 2026
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Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach
published 06 May 2026
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Sodium nitrite promotes atherosclerosis via IL-1β: Network toxicology and machine learning insights
published 05 May 2026
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Genomic and structural analysis of the endocannabinoid system in Moroccans: A novel CNR1 variant (V392A) impairs CB1 receptor stability
published 30 Apr 2026
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In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation
published 22 Apr 2026
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Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors
published 20 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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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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Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study
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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