Arunabh Choudhury

New Delhi, DL 110025, India

Last Updated: 09/26/2026

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Found 30 publications

Machine Learning-Driven Ensemble Screening of Multitarget Kinase Inhibitors for Tauopathy-Associated Neurodegeneration Using All-Atom and Steered MD Simulations.

Machine Learning-Driven Ensemble Screening of Multitarget Kinase Inhibitors for Tauopathy-Associated Neurodegeneration Using All-Atom and Steered MD Simulations.

Journal: ACS chemical neuroscience

Published: April 17, 2026

Synergistic effect of the rifaximin-berberine combination against Klebsiella pneumoniae: RfaH targeting supported by MD simulation.

Synergistic effect of the rifaximin-berberine combination against Klebsiella pneumoniae: RfaH targeting supported by MD simulation.

Journal: Biomolecules & biomedicine

Published: December 20, 2025

Integrated Virtual Screening and Molecular Dynamics Simulation Study to Discover Potential Activators of γ-Aminobutyric Acid B Receptor 1 for Therapeutic Targeting of Neurodegenerative Diseases.

Integrated Virtual Screening and Molecular Dynamics Simulation Study to Discover Potential Activators of γ-Aminobutyric Acid B Receptor 1 for Therapeutic Targeting of Neurodegenerative Diseases.

Journal: Chemical biology & drug design

Published: December 18, 2025

Repurposing rifaximin against Klebsiella pneumoniae via targeting of transcription anti-termination protein RfaH for novel antimicrobial development.

Repurposing rifaximin against Klebsiella pneumoniae via targeting of transcription anti-termination protein RfaH for novel antimicrobial development.

Journal: Biochemical and biophysical research communications

Published: September 25, 2025

Targeting tau hyperphosphorylation-mediated neuroinflammation in Alzheimer's disease via ABL1 kinase inhibition: Insights from microsecond MD simulation and MM/PBSA analyses.

Targeting tau hyperphosphorylation-mediated neuroinflammation in Alzheimer's disease via ABL1 kinase inhibition: Insights from microsecond MD simulation and MM/PBSA analyses.

Journal: International journal of biological macromolecules

Published: May 30, 2025

Structure-guided discovery of tau-phosphorylating kinase DYRK1A inhibitors for therapeutic targeting of neuroinflammatory diseases: Insights from microsecond MD simulation and MMPBSA analyses.

Structure-guided discovery of tau-phosphorylating kinase DYRK1A inhibitors for therapeutic targeting of neuroinflammatory diseases: Insights from microsecond MD simulation and MMPBSA analyses.

Journal: Biochemical and biophysical research communications

Published: May 02, 2025

Repurposing resveratrol for redox-mediated inhibition of MTH1 in breast cancer.

Repurposing resveratrol for redox-mediated inhibition of MTH1 in breast cancer.

Journal: Scientific reports

Published: April 29, 2025

Multi-targeted approach via apigenin-7-O-glucoside for therapeutic intervention of Tau phosphorylating kinases in Alzheimer's disease.

Multi-targeted approach via apigenin-7-O-glucoside for therapeutic intervention of Tau phosphorylating kinases in Alzheimer's disease.

Journal: 3 Biotech

Published: April 27, 2025

Identification of potential inhibitors of Fyn-Kinase from bioactive phytochemicals of Berberis lycium for therapeutic targeting of neurodegenerative disease.

Identification of potential inhibitors of Fyn-Kinase from bioactive phytochemicals of Berberis lycium for therapeutic targeting of neurodegenerative disease.

Journal: Journal of biomolecular structure & dynamics

Published: February 24, 2025

Therapeutic Targeting of Interleukin-2-Inducible T-Cell Kinase (ITK) for Cancer and Immunological Disorders: Potential Next-Generation ITK Inhibitors.

Therapeutic Targeting of Interleukin-2-Inducible T-Cell Kinase (ITK) for Cancer and Immunological Disorders: Potential Next-Generation ITK Inhibitors.

Journal: Omics : a journal of integrative biology

Published: February 19, 2025

Mechanistic insights into the inhibition of microtubule affinity-regulating kinase 4 by Syringic acid: A computational and experimental study.

Mechanistic insights into the inhibition of microtubule affinity-regulating kinase 4 by Syringic acid: A computational and experimental study.

Journal: International journal of biological macromolecules

Published: February 15, 2025

Identification of potential inhibitors of interleukin-2-inducible T-cell kinase: insights from docking, molecular dynamics, MMPBSA and free energy landscape studies.

Identification of potential inhibitors of interleukin-2-inducible T-cell kinase: insights from docking, molecular dynamics, MMPBSA and free energy landscape studies.

Journal: Amino acids

Published: January 24, 2025

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Last Updated: 09/26/2026