J Chem Inf Model - Virtual screening yields inhibitors of novel antifungal drug target, benzoate 4-monooxygenase.

Tópicos

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Resumo

Fungal CYP53 enzymes are highly conserved proteins, involved in phenolic detoxification, and have no homologues in higher eukaryotes, rendering them favorable drug targets. Aiming to discover novel CYP53 inhibitors, we employed two parallel virtual screening protocols and evaluated highest scoring hit compounds by analyzing the spectral binding interactions, by surveying the antifungal activity, and assessing the inhibition of catalytic activity. On the basis of combined results, we selected 3-methyl-4-(1H-pyrrol-1-yl)benzoic acid (compound 2) as the best candidate for hit-to-lead follow-up in the antifungal drug discovery process.

Resumo Limpo

fungal cyp enzym high conserv protein involv phenol detoxif homologu higher eukaryot render favor drug target aim discov novel cyp inhibitor employ two parallel virtual screen protocol evalu highest score hit compound analyz spectral bind interact survey antifung activ assess inhibit catalyt activ basi combin result select methylhpyrrolylbenzo acid compound best candid hittolead followup antifung drug discoveri process

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