Structure-guided discovery of food-derived GABA-T inhibitors as hunters for anti-anxiety compounds
Mengqi Liu, Tong Wang, Qin-Ling Wang, Jie Zhou, Baorong Wang, Bing Zhang, Kun-Long Wang, Hao Zhu, Ying‐Hua Zhang
Abstract
. The established QSAR model combined with molecular docking and molecular dynamics was proved by the synthesis and discovery of novel food-derived anti-anxiety compounds.
Topics & Concepts
AnxietyQuantitative structure–activity relationshipLipinski's rule of fiveChemistryComputational biologyLipophilicityDrug discoveryBiochemistryStereochemistryBiologyPsychologyGeneIn silicoPsychiatryComputational Drug Discovery MethodsGABA and Rice ResearchMedicinal Plants and Neuroprotection