Research Topic: Virtual screening

Transcriptomics Insights into Targeting CK2 Complex in Cryptococcus neoformans: Implications for Large-Scale Antifungal Virtual Screening

Scientists studied how a fungus called Cryptococcus neoformans causes serious brain infections and found that disabling a specific protein complex (CK2) could be an effective treatment strategy. Using computer analysis of genetic data, they identified three existing drugs—amphotericin B, idarubicin, and candicidin—that could potentially target and kill this dangerous fungus. This research provides a foundation for developing better treatments for cryptococcal meningitis, a life-threatening infection that kills hundreds of thousands of people annually, especially those with weakened immune systems.

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In silico screening and molecular dynamics analysis of natural DHPS enzyme inhibitors targeting Acinetobacter baumannii

Researchers used computer modeling to find natural compounds from plants and mushrooms that can inhibit a key bacterial enzyme (DHPS) in dangerous antibiotic-resistant bacteria called Acinetobacter baumannii. They tested thousands of natural molecules and identified two promising candidates that bind strongly to this enzyme and prevent bacteria from producing folic acid, which they need to survive. The study suggests these natural compounds could potentially be developed into new antibiotics to fight infections caused by drug-resistant bacteria.

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