Simulation Strategies for Characterizing Phosphodiesterase-5 Inhibitors in Botanical Dietary Supplements

Analytical Chemistry
Diya LvFeng Lu

Abstract

A novel "Prediction and Confirmation" (PC) strategy was proposed for characterizing phosphodiesterase-5 inhibitor (PDE-5) derivatives in botanical dietary supplements (BDSs) for on-site detection. Discovery Studio (DS) and density functional theory (DFT) calculations were used for the "Prediction" step in order to estimate PDE-5 derivative structures and theoretical Raman shifts without synthesizing the derivatives. After 11 potentially bioactive sildenafil derivatives were acquired through DS, 32 common calculated Raman shifts were obtained through DFT. The mean absolute wavenumber deviation (δ, peak range) of the major bands and the minimum number (τ) of Raman spectral peaks matching the calculated common shifts were optimized, so that a positive result of an unknown sample could be reasonably produced. In this study, δ was set at ±10 cm-1 and the corresponding τ was set at 4-5 after optimization. Surface plasmon resonance (SPR) biosensor and surface-enhanced Raman scattering (SERS) detection were the "Confirmation" step to validate the reliability and accuracy of DS and DFT in the "Prediction" step, respectively. The optimized δ and τ criteria were used as indexes for on-site SERS detection after thin-layer chromatographic (...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
May 10, 2002·European Urology·Eric WespesUNKNOWN European Association of Urology
Sep 17, 2004·Food Additives and Contaminants·L Blok-TipD De Kaste
Jun 8, 2007·Bioorganic & Medicinal Chemistry Letters·Jakyung YooHyun-Ju Park
Nov 8, 2007·Journal of Chemical Information and Modeling·Shashidhar N RaoJudith M LaLonde
Mar 24, 2009·Nature Chemical Biology·Yu Chen, Brian K Shoichet
Aug 30, 2011·Journal of Chromatography. a·Che Nin ManRazak Lajis
Mar 26, 2013·Analytical Chemistry·Chris E FreyeMichael J Sepaniak
Apr 16, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Shuli ZhouWei Li
Jan 7, 2015·Critical Reviews in Analytical Chemistry·Andreea OlaruHassan Y Aboul-Enein
Jan 26, 2016·Journal of Theoretical Biology·Naga Srinivas Tripuraneni, Mohammed Afzal Azam

❮ Previous
Next ❯

Citations

Jan 2, 2021·Forensic Science International : Synergy·Nicole S Jones, Jeffrey H Comparin
Jul 2, 2021·Computational and Structural Biotechnology Journal·Cai LuMing Zhao

❮ Previous
Next ❯

Related Concepts

Related Feeds

Biosensor Development & Applications

Biosensor development and applications describe recent progress in biosensor development and their applications in the field of antibiotics and metabolic engineering. Discover the latest research on biosensor development and applications in this feed.