Phytochemical Screening, Quantification, FT-IR Analysis, and In Silico Characterization of Potential Bio-active Compounds Identified in HR-LC/MS Analysis of the Polyherbal Formulation from Northeast India

Abstract

Diabetes is a group of metabolic disorders characterized by elevated blood sugar levels, leading to many undesirable health consequences. There are many herbal formulations, traditionally used by the Northeast Indian population for disease management. These formulations require scientific validations to optimize their efficacy and increase their popularity. In this study, we attempt to scientifically validate a polyherbal formulation traditionally used for the management of diabetes through preliminary phytochemicals investigation, characterization of potential phytochemicals using Fourier transform infrared (FT-IR) spectroscopy, high-resolution liquid chromatography mass spectrometry (HR-LC/MS) analysis, and in silico characterization of physiochemical, drug-likeness, and pharmacokinetic properties of identified phytochemical compounds. Qualitative phytochemical screening of various extracts of the formulation confirmed the presence of alkaloids, phenols and tannins, flavonoids, fats, and oils. Phytochemical quantification of the various extracts showed that the highest total phenolic content is present in the ethanolic extract (35.61 ± 0.15 mg GAE/g), while the highest total flavonoid content is present in the chloroform extract (76.33 ± 2.96 mg QE/g) of the formulation. FT-IR spectroscopic analysis revealed various characteristic band values with various functional groups in the formulation extract such as amines, alcohol, fluoro compounds, phenol, alkane, alkene, and conjugated acid groups. HR-LC/MS analyses identified nearly 51 compounds including 9 small peptides and 42 potential phytochemical compounds. In silico SwissADME analysis of identified compounds revealed 25 potential compounds following Lipinski’s rule and showing drug-like characteristics, and out of them, 16 compounds exhibited good oral bioavailability, as revealed in the bioavailability radar. The overall study showed that the presented polyherbal formulation is enriched with bio-active phytochemical compounds with good pharmaceutical values.

Phytochemical Quantification and Characterization of Anti- Diabetic Potential of Polyherbal Formulation by FT-IR and GC-MS Analysis

“…In a similar study, FTIR analysis showed different characteristic band values with functional groups in the PHF such as amines, alcohol, phenols, alkanes and alkenes having bioactive phytochemicals with therapeutic values [32]. In another study, a polyherbal formulation was developed and evaluated for its antidiabetic effect [33].…”

Combined In Silico and In Vitro Study to Reveal the Structural Insights and Nucleotide-Binding Ability of the Transcriptional Regulator PehR from the Phytopathogen Ralstonia solanacearum

“…Using a PerkinElmer Spectrum-100 FTIR spectrometer, FTIR analysis was performed on the purified PehR protein, ATP, and their mixtures. The spectrum was recorded in the frequency range between 4000 and 400 cm –1 . In a nutshell, FTIR measurements were carried out at pH 7.4 in 137 mM NaCl, 2.7 mM KCl, 10 mM Na 2 HPO 4 , 8 mM MgAc 2, and 1.8 mM KH 2 PO 4 .…”

Phytochemical Characterization of Bio-active Compounds in Hydroethanolic Extract ofElaeocarpus ganitrusleaves using HPLC, LC-MS, and HPTLC Analyses

“…The hydroethanolic extract of E. ganitrus leaves was used for LC-MS analysis (Singh et al ., 2022) . The LC/MS instrument is equipped with an Electron Spray Ionization (ESI) ion source operating in a positive and negative ion mode.…”