TL;DR
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 potential for PD.
Findings suggest Velpatasvir and Ledipasvir as promising DHFR inhibitors warranting experimental validation, and demonstrate drug repurposing as a cost-effective strategy for discovering novel psoriasis therapies.
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...
Alzheimer’s disease (AD) is a progressive neurodegenerative disorder with limited therapeutic options offering only symptomatic relief. Natural fungal metabolites have recently gained attention for their neuroprotective potential. In this study, an extensive library of 18,349 fungal compounds was retrieved from the NPA...
A cost-effective computational workflow for prioritizing ENR inhibitors is demonstrated, providing a foundation for the development of novel antimalarial agents and highlighting Cd3 and Cd5 as the most promising candidates for further development.
Collagenases, a subgroup of matrix metalloproteinases (MMPs), contribute to pathological angiogenesis by degrading extracellular matrix components, and their dysregulation is closely linked to tumor invasion and metastasis. This study aimed to identify potential collagenase inhibitors through an integrated computationa...
Isometamidium chloride (ISM) is a widely used trypanocidal drug for treating animal trypanosomiasis, despite concerns about toxicity, and emerging drug resistance. A comprehensive in silico evaluation integrating molecular interaction analysis, pharmacokinetic profiling, toxicity prediction, and molecular dynamics simu...
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