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Engineering Commons

Open Access. Powered by Scholars. Published by Universities.®

2019

City University of New York (CUNY)

Chemical Engineering

Mm-pb(gb)sa

Articles 1 - 1 of 1

Full-Text Articles in Engineering

Ligand Selectivity In The Recognition Of Protoberberine Alkaloids By Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, And Nmr Experiments, Nanjie Deng, Junchao Xia, Lauren Wickstrom, Clement Lin, Kaibo Wang, Peng He, Yunting Yin, Danzhou Yang Apr 2019

Ligand Selectivity In The Recognition Of Protoberberine Alkaloids By Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, And Nmr Experiments, Nanjie Deng, Junchao Xia, Lauren Wickstrom, Clement Lin, Kaibo Wang, Peng He, Yunting Yin, Danzhou Yang

Publications and Research

The human telomeric G-quadruplex (G4) is an attractive target for developing anticancer drugs. Natural products protoberberine alkaloids are known to bind human telomeric G4 and inhibit telomerase. Among several structurally similar protoberberine alkaloids, epiberberine (EPI) shows the greatest specificity in recognizing the human telomeric G4 over duplex DNA and other G4s. Recently, NMR study revealed that EPI recognizes specifically the hybrid-2 form human telomeric G4 by inducing large rearrangements in the 50-flanking segment and loop regions to form a highly extensive four-layered binding pocket. Using the NMR structure of the EPI-human telomeric G4 complex, here we perform molecular dynamics free ...