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Rajnish Kumar

Karolinska Institutet

Sweden

Has grant

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Research Interests

Biochemistry

10%

Pharmaceutical Chemistry

70%

Molecular Modeling

50%

Chemical Biology

40%

Ligand Chemistry

30%

Molecular Docking

30%

Protein Chemistry

20%

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Recent Grants

Grant: Close

Development of novel modulators of molecular chaperone network with focus on Alzheimer disease therapy

Open Date: 2019-01-01

Close Date: 2022-12-31

Grant: Close

Targeting the core cholinergic cells for development of biomarkers and therapeutic strategies in Alzheimer´s disease

Open Date: 2017-01-01

Close Date: 2020-12-31

Grant: Close

Novel Lead Chat-PET Tracer As Early Diagnostic And Theragonistic Biomarker

Open Date: 2016-01-01

Close Date: 2018-01-01

Articles19

Computational exploration of TITIN variations: insights from whole exome sequencing and molecular dynamics simulation study

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Year:

2025

Virtual screening and molecular dynamics investigations using natural compounds against autotaxin for the treatment of chronic pain

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Year:

2025

Discovery and characterization of novel pyridone and furan substituted ligands of choline acetyltransferase

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Year:

2025

Corrigendum to “Synthesis and biological evaluation of Halogen-Substituted novel α-Ketoamides as potential protein aggregation modulators in Alzheimer’s disease” [Bioorg. Chem. 147 (2024) 107373]

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Year:

2025

Design, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors

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Year:

2025

Micellar Choline-Acetyltransferase Complexes Exhibit Ultra-Boosted Catalytic Rate for Acetylcholine Synthesis—Mechanistic Insights for Development of Acetylcholine-Enhancing Micellar Nanotherapeutics

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Year:

2024

Screening of potential inhibitors against structural proteins from Monkeypox and related viruses of Poxviridae family via docking and molecular dynamics simulation

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Year:

2024

AI-Enabled Ultra-large Virtual Screening Identifies Potential Inhibitors of Choline Acetyltransferase for Theranostic Purposes

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Year:

2024

Repurposing Duloxetine as a Potent Butyrylcholinesterase Inhibitor: Potential Cholinergic Enhancing Benefits for Elderly Individuals with Depression and Cognitive Impairment

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Year:

2024

Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer’s disease

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Year:

2023

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study

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Year:

2023

Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors

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Year:

2023

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

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Year:

2023

N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

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Year:

2023

Molecular characterization of glutor-GLUT interaction and prediction of glutor’s drug-likeness: implications for its utility as an antineoplastic agent

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Year:

2022

Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics

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Year:

2022

Exploration of Novel Lichen Compounds as Inhibitors of SARS-CoV-2 Mpro: Ligand-Based Design, Molecular Dynamics, and ADMET Analyses

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Year:

2022

Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide

Article Link

Year:

2022

Molecular Mechanisms and Applications of N-Acyl Homoserine Lactone-Mediated Quorum Sensing in Bacteria

Article Link

Year:

2022

Collaborators2

SHRISH KUMAR PANDEY

University of California, San Diego

UNITED STATES

Amit Kumar

Karolinska Institutet

SWEDEN

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