scholarly journals Prediction of vibrational spectroscopic characteristics of bioactive natural product using density functional theory

2021 ◽  
Vol 1913 (1) ◽  
pp. 012049
Author(s):  
Ashok Kumar Mishra ◽  
Vimlesh Gupta ◽  
Satya Prakash Tewari
Keyword(s):  
Density Functional Theory ◽  
Natural Product ◽  
Density Functional ◽  
Functional Theory ◽  
Spectroscopic Characteristics ◽  
Bioactive Natural Product

Spectroscopic and Bioactivity Analysis of Naturally Occurring Methyl Ester of Chlorogenic Acid Using Density Functional Theory Based Quantum Chemical Computation

2019 ◽  
Vol 17 (10) ◽  
pp. 822-825 ◽  
Author(s):  
Ashok Kumar Mishra ◽  
Satya Prakash Tewari
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Basis Set ◽  
Theory Approach ◽  
Functional Theory ◽  
Naturally Occurring ◽  
Quantum Chemistry Calculations ◽  
Spectroscopic Characteristics ◽  
Title Molecule

The present study describes the spectroscopic characteristics like IR and Raman active vibrations, (1H, 13C) nuclear magnetic resonance (NMR) chemical shifts and UV-Visible spectra of the molecular geometry obtained using quantum chemistry calculations based on density functional theory approach via B3LYP hybrid functional at 6-31 + G(d, p) basis set of title bioactive natural compound. The calculated highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap in titled compound is –0.14327 eV which is reasonably small and may be the prime reason for its bioactivity. Theoretical IR active vibration spectra show the maximum peak at 1146 cm–1. The maximum absorption in UV-Vis spectrum has been observed to be occurred at 329 nm. The biological activity has also been examined through virtual screening using molecular docking approach. The calculated spectroscopic characteristics are well aligned with their experi- mental counterparts. The obtained docking score predicts the title molecule to be a good naturally occurring anti diabetic agent. The outcomes of our investigation would be useful for deriving the structural analog of the title molecule for developing an efficient naturopathic anti diabetic drug agent with less side effects.

A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B

2000 ◽  
Vol 528 (1-3) ◽  
pp. 193-198 ◽  
Author(s):  
Wei-Liang Zhu ◽  
Chum Mok Puah ◽  
Xiao-Jian Tan ◽  
Hua-Liang Jiang ◽  
Kai-Xian Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectrum ◽  
Natural Product ◽  
Density Functional ◽  
Dft Calculation ◽  
Ginkgolide B ◽  
Functional Theory

Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formedviaalkene metathesis from either a triene or a tetraene precursor

2013 ◽  
Vol 69 (11) ◽  
pp. 1207-1211 ◽  
Author(s):  
Keith G. Andrews ◽  
Christopher S. Frampton ◽  
Alan C. Spivey
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Natural Product ◽  
Density Functional ◽  
Major Product ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Structural Assignment ◽  
Nmr Prediction

The identity of the major product of Ru-catalysed alkene metathesis of two polyene substrates has been determined using density functional theory (DFT) NMR prediction, a1H–1H Total Correlated Spectroscopy (TOCSY) NMR experiment and ultimately by single-crystal X-ray crystallography. The substrates were designed as those that would potentially allow expedient access to thetrans-decalin skeleton of the natural product (−)-euonyminol, but the product was found to be a bis-cyclopentenyl-β-cyanohydrin [1-(1-hydroxycyclopent-3-en-1-yl)cyclopent-3-ene-1-carbonitrile, C11H13NO] rather than thetrans-2,3,6,7-dehydrodecalin-β-cyanohydrin.

scholarly journals Tautomerism in Fuscin - A DFT Treatment

2020 ◽  
pp. 243-259
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Natural Product ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Valence Tautomerism ◽  
Valence Tautomer ◽  
Benzenoid Ring ◽  
Stable Structures

Fuscin, a natural product having various functionalities, may exhibit 1,3- and 1,5-proton tautomerism, as well as valence tautomerism via its 1,5-proton tautomer. All those possible forms are investigated within the realm of density functional theory with the constraints of B3LYP/6-311+G(d,p) level. NICS(0) calculation has been performed for the valence tautomer which possesses a benzenoid ring. The tautomers are found to be stable structures but the valence tautomer is the least likely one. Some QSAR, quantum chemical and spectral properties are obtained and discussed.

scholarly journals Tautomerism in Flindersine - A DFT Treatment

2020 ◽  
pp. 89-104
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Natural Product ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Valence Tautomerism ◽  
Plant Kingdom

Flindersine is a natural product of plant kingdom. Its structure contains a lactam group which could undergo 1,3-type proton tautomerism. It also has an embedded pyran moiety which might show valence tautomerism. Presently, those tautomers are investigated within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p). Certain quantum chemical output has been collected compared and discussed. Also the possibility of valence tautomerism has been searched by proposing two transition state paths.

scholarly journals Some Curcumin Isomers and Their Enol Tautomers - A DFT Treatment

2020 ◽  
pp. 183-197
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Natural Product ◽  
Spectral Data ◽  
Quantum Chemical ◽  
Density Functional ◽  
Health Benefits ◽  
Functional Theory

Curcumin is a well known natural product having some health benefits. In the present study, within the constraints of density functional theory (at the level of B3LYP/6-31G(d,p)), some configurational isomers of curcumin and their keto-enol tautomers have been investigated. Some quantum chemical, QSAR and spectral data of them have been obtained and discussed.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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