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Parallel screening and cheminformatics modeling of flavonoid activated aptasensors

Synthetic and Systems Biotechnology 2022年第4期7卷 1148-1158页

作者： Yu Xiu Ni Zhang Pranesha Prabhakaran Sungho Jang Qipeng Yuan Curt MBreneman Gyoo Yeol Jung Wanwipa Vongsangnak Mattheos A.G.Koffas Beijing Key Laboratory of Bioactive Substances and Functional Food Beijing Union UniversityBeijing100029China Department of Chemical and Biological Engineering Center for Biotechnology and Interdisciplinary StudiesRensselaer Polytechnic InstituteTroyNY12180USA State Key Laboratory of Chemical Resource Engineering Beijing University of Chemical TechnologyBeijing100029China Department of Chemistry and Chemical Biology Rensselaer Polytechnic InstituteTroyNY12180USA Interdisciplinary Graduate Programs in Bioscience Faculty of ScienceKasetsart UniversityBangkok10900Thailand Omics Center for Agriculture BioresourcesFoodand HealthKasetsart University(OmiKU)BangkokThailand Division of Bioengineering College of Life Sciences and BioengineeringIncheon National University119 Academy-roYeonsu-guIncheon22012South Korea Department of Bioengineering and Nano-Bioengineering Incheon National University119 Academy-roYeonsu-guIncheon22012South Korea Research Center for Bio Materials&Process Development Incheon National University119 Academy-roYeonsu-guIncheon22012South Korea Department of Chemical Engineering Pohang University of Science and Technology77 Cheongam-roNam-guPohangGyeongbuk37673South Korea School of Interdisciplinary Bioscience and Bioengineering Pohang University of Science and Technology77 Cheongam-roNam-guPohangGyeongbuk37673South Korea Department of Zoology Faculty of ScienceKasetsart UniversityBangkok10900Thailand

A parallel screening of 27 different flavonoids and chalcones was conducted using 6 artificial naringenin-activated riboswitches(M1,M2,M3,O,L and H).A quantitative structure-property relationship approach was applied to understand the physicochemical properties of the flavonoid structures resulting in specificity differences relied on the fluorescence intensity of a green fluorescent protein *** models of riboswitches M1,M2 and O that had good predictive power were constructed with descriptors selected for their high *** electronegativity and hydrophilicity of the flavonoids structures were identified as two properties that increased binding affinity to rna *** groups at the C-3′and C-4’positions of the flavonoid molecule were strictly required for ligand-activation with riboswitches M1 and *** O and L preferred multi-hydroxylated flavones as *** on the A ring of the flavonoid molecule were not important in the molecular recognition process.O-glycosylated derivatives were not recognized by any of the riboswitches,presumably due to steric *** the challenges of detecting rna conformational change after ligand binding,the resulting models elucidate important physicochemical features in the ligands for conformational structural studies of artificial aptamer complexes and for design of ligands having higher binding specificity.

关键词： Riboswitch rna device Flavonoids Structure-property relationships Physicochemical properties

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