(-)-Tubifolidine as strychnos indole alkaloid: Spectroscopic charactarization (FT-IR, NMR, UV-Vis), antioxidant activity, molecular docking, and DFT studies
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Date
2021
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Access Rights
info:eu-repo/semantics/closedAccess
Abstract
Strychnos indole alkaloids, which include tubifolidine (2) and are an important group of complex and interesting natural compounds as bio-actives, antioxidants as well as ABCDE ring system. Four different procedures have been employed for the tubifolidine: (i) spectroscopic characterization; (ii) antioxidant activity; (iii) molecular docking, and (iv) DFT studies. The spectroscopic characterization of tubifolidine was performed by FT-IR, NMR, and UV-Vis techniques, and elemental analysis. The antioxidant activity was explored by the DPPH method and molecular docking was used to enlighten the possible interaction of the tubifolidine with the topoisomerase receptor. The DFT/B3LYP/6-311 ++G(df,pd) level was used for geometry optimization, structure verification and to calculate the reactivity descriptors of tubifolidine. Besides, TD-DFT/B3LYP level was used to evaluate the electronic spectra and main excitations: the results revealed that the observed peak at 292 and 254 nm were mainly associated with n -> F* and F -> F* transitions, and a bit a -> F*. Besides, the n -> F* and F -> F* transitions in the ground state con-tributed to the lowering stability of tubifolidine. FMO analysis displayed that the electro-donating power was dominant over the electroaccepting capability of tubifolidine. (c) 2021 Elsevier B.V. All rights reserved.
Description
Keywords
(-)-Tubifolidine, Antioxidant activity, Molecular docking, DFT and TD-DFT calculations, Quantum-Chemical Descriptors, Concise Total-Synthesis, Excitation-Energies, Nbo, Fmo, Mep, Nlo, (+/-)-Tubifoline, Simulations, Framework
Journal or Series
Journal of Molecular Structure
WoS Q Value
Q3
Scopus Q Value
Q2
Volume
1244
