QSAR analysis and experimental evaluation of new quinazoline-containing hydroxamic acids as histone deacetylase 6 inhibitors
O.V. Tinkov, V.Y. Grigorev, L. D. Grigoreva, В. Н. Осипов, А. В. Колотаев, D. S. Khachatryan
Abstract
of which is 3.25 nM and 0.04 nM, respectively. The subsequent in silico evaluation of the main ADMET properties of active compounds V-2 and V-4 allowed us to find that they have acceptable pharmacokinetic parameters and level of acute toxicity.
Topics & Concepts
Quantitative structure–activity relationshipIn silicoVirtual screeningHistone deacetylaseHDAC6ChemistryQuinazolineComputational biologyHistoneStereochemistryBiochemistryDrug discoveryBiologyGeneHistone Deacetylase Inhibitors ResearchComputational Drug Discovery MethodsHIV/AIDS drug development and treatment