Drug repurposing for psoriasis: virtual screening, molecular dynamics, and ADMET profiling for the identification of potential DHFR inhibitors

Open access Sep 2026

Repurposing FDA-Approved Drugs and Exploring Nutraceuticals for Diabetes Management via Molecular Docking and ADMET Analysis

The findings suggest that glycyrrhetinic acid, berberine, metformin, and linagliptin may warrant further experimental evaluation as candidates or reference compounds in diabetes-related drug discovery and require biological validation before therapeutic relevance can be confirmed in future diabetes research and practic...

N. S. Kumar, V. Raju, S. Preethi et al. · Journal of Pharmaceutical Re... · 0 citations

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Oct 2026

Structure-based drug repurposing for CDK6: Molecular docking and molecular dynamics characterization of FDA-approved non-oncological compounds.

Cyclin-dependent kinase 6 (CDK6) contributes to G1-to-S cell-cycle progression and represents an established therapeutic target in hormone receptor-positive breast cancer. However, adverse effects and acquired resistance associated with current CDK4/6 inhibitors support continued investigation of alternative chemical s...

Syarifuddin Husain, Ruzianisra Mohamed, Khairul Bariyyah Abd. Halim et al. · Journal of Molecular Graphic... · 0 citations

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Oct 2026

Integrated Computational Drug Discovery of Diosgenin‐Based Analogues as PI3K‐Targeted Breast Cancer Inhibitors: QSAR, Molecular Docking, and Molecular Dynamics Insights

Dysregulation of the phosphoinositide 3‐kinase (PI3K) signalling pathway plays a critical role in breast cancer progression, therapy resistance, and poor clinical outcomes, highlighting the need for novel PI3K‐targeted therapeutic agents. This investigation utilized an integrated computational drug discovery framew...

Shubham Dhiman, Bharath Kumar Chagaleti, Kathiravan Muthu Kumaradoss et al. · ChemistrySelect · 0 citations

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Jul 2026

Drug repurposing for TAK1 inhibition in inflammatory diseases and cancer: virtual screening identifies nilotinib and dabrafenib as potential candidates

On drug repurposing to discover FDA-approved compounds that can suppress TAK1 activity supports the repositioning of nilotinib and dabrafenib as potential TAK1-targeting compounds toward therapeutic development against inflammation-driven pathologies and cancer.

J. A. Alshehri, Turki Alfuhayr · Journal of Receptor and Sign... · 0 citations

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Sep 2026

In-Silico Identification and Molecular Dynamics Characterization of FDA-Approved Drug Candidates Targeting MAO-B for Parkinson’s Disease Drug Repurposing

A knowledge-based virtual screening and drug-repurposing workflow was applied to identify FDA-approved small molecules predicted to bind favourably to MAO-B, highlighting apixaban and rimacalib as predicted MAO-B-binding candidates warranting biochemical and pharmacological validation to establish their repurposing pot...

Atefeh Hemmat, Ali Doostmohammadi · Journal of Pharmaceutical In... · 0 citations

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Open access Oct 2026

Drug repurposing and African natural product screening, targeting the Parkinson‘s-associated LRRK2 G2019S mutant kinase using molecular docking and molecular dynamics approaches

The G2019S mutation in leucine-rich repeat kinase 2 (LRRK2) is the most prevalent genetic contributor to Parkinson’s disease and is associated with increased kinase activity. Targeting this mutation remains a key therapeutic strategy; however, structure-guided identification of repurposable inhibitors remains limited....

Omnia Saeed, Martina B. William, Mohamed Salama et al. · Scientific Reports · 0 citations

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