Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

Abstract

In the present work, structural and spectroscopic investigations were carried out on a borreverine derivative. Borreverine is a class of alkaloid as well a natural antimalarial drug extracted from Borreria verticillata. With the aim of finding possible conformers, a detailed conformational analysis of a borreverine derivative was conducted utilizing density functional theory employing the B3LYP/6-31G(d,p) method. The crystallographic geometry was used for full geometry optimization, followed by a conformational analysis. The conformational investigation predicted the most stable conformer (conformer I), which was further compared with the initial crystallographic geometry (conformer V). The geometry optimization, vibrational frequency, and intensity of these two conformers (I and V) were calculated in the ground state using density functional theory with the B3LYP functional and 6-31G(d,p) basis set. The spectroscopic investigation was conducted using Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques. Tentative vibrational assignments of some selective modes were presented utilizing the observed FT-IR, FT-Raman, and calculated spectra. The scaled and observed wavenumbers were found to be in good agreement. The molecular electrostatic potential was computed and plotted so as to elucidate the reactive sites of the molecule. Natural bond orbital studies were performed to investigate the intramolecular charge transfer that results in molecular stability.

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

“…The molecular electrostatic potential surface Using the Gaussview 5.0 tool, for the quercitrin is depicted in Figure 5 (a) [ 38 , 39 ]. The MEP surface is exposed by various colors due to the increasing electron density in the order of red < orange < yellow < green < sky blue < blue.…”

Rapid Quantitative Detection of Deltamethrin in Corydalis yanhusuo by SERS Coupled with Multi-Walled Carbon Nanotubes

“…The matrix of Corydalis contains a variety of substances, including more than a dozen alkaloids, which can cause serious interference in detection [ 27 ]. Through a literature comparison, the assignments of the Raman spectra of Corydalis extract are listed in Table S2 [ 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 ]. However, the presence of these substances could affect the detection of Raman spectroscopy, even if the peaks of Corydalis extract directly covered the peaks of deltamethrin.…”