Neem and punarnava compounds may fight drug-resistant fungal infections
Mohammad SF, Shahid TF, Noor S, Ahmad I, Zia M, Song H, Shah SA, Thiruvengadam V, Nishan U, Fawy KF, Shah M.
Medicinal Plants
The neem tree grown as a hedge or shade plant across the tropics, and the sprawling punarnava weed many gardeners pull without a second thought, both turn out to contain molecules with real pharmaceutical potential locked inside their leaves and roots.
Scientists used computer simulations to test 1,200 plant chemicals against a protein that fungi need to build healthy cell walls. Three stood out: Boeravinone D from the punarnava plant, Nimbidin from neem, and a compound called 7-acetyl neotrichilenone all locked onto the fungal protein more strongly than a standard antifungal drug. The next step is testing them in real cells and animals to see if they actually work as medicines.
Key Findings
211 of 1,200 screened plant metabolites showed stronger predicted binding to the fungal CYP51 enzyme than the antifungal drug voriconazole
Boeravinone D (from punarnava), Nimbidin (from neem), and 7-acetyl neotrichilenone formed stable binding conformations in molecular dynamics simulations, with Nimbidin showing the most favorable binding energy
All three top candidates showed favorable drug-safety (ADMET) profiles, though 7-acetyl neotrichilenone may need reformulation to improve solubility
chevron_right Technical Summary
Computer modeling of 1,200 plant compounds identified three natural molecules, from neem and punarnava plants, that bind more tightly than a common antifungal drug to a key protein that fungi need to build their cell membranes, offering promising leads against dangerous Aspergillus infections.
Abstract Preview
Original paper
Computational Discovery of Novel CYP51 Inhibitors for Antifungal Therapy Against Aspergillus fumigatus.
Lanosterol 14-alpha demethylase (CYP51), encoded by the Erg11 gene, is a crucial enzyme in pathogenic fungi. It catalyzes the demethylation of lanosterol to ergosterol, a vital component of fungal ...
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