Cassia fistula Leaves; UHPLC-QTOF-MS/MS Based Metabolite Profiling and Molecular Docking Insights to Explore Bioactives Role towards Inhibition of Pancreatic Lipase

Abstract

The present work was aimed at investigating hydroethanolic leaf extracts of Cassia fistula for their antioxidant and pancreatic lipase (PL) enzyme inhibitory properties. The most active extract was selected to profile the phytoconstituents by UHPLC-QTOF-MS/MS technique. Among the tested extracts, the 80% hydroethanolic extract exhibited the maximum levels of total phenolic and flavonoid contents (TPC and TFC) with a contribution of 201.3 ± 2.6 mg of gallic acid equivalent per gram of extract (GAE/g extract), and 116.3 ± 2.4 mg of rutin equivalent per gram of extract (RE/g extract), respectively. The same extract also showed promising 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and PL inhibitory activity with an IC50 (half maximal inhibitory concentration) of 30.5 ± 2.8 µg/mL and 17.31 ± 1.18 μg/mL, respectively. The phytochemical profiling of 80% hydroethanolic extract confirmed the presence of 23 metabolites of immense medicinal significance. Docking studies were conducted to investigate the potential interactions of compounds identified in the study. The docking study-based binding energy data and the interaction scheme both revealed the possible role of the identified compounds towards PL inhibitor. Moreover, energies of frontier molecular orbitals (FMOs), ionization potentials (IP), electron affinities (EA) and molecular electrostatic potentials (MEP) were also explored. The findings of the current work suggest that C. fistula is a promising natural source of antioxidant and antiobesity agents, which may be exploited to add pharmacological functionalities to food.

Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

“…Molecular docking is a required method in structure-based drug design that estimates the binding affinity between two molecules. This binding nature assists in describing the critical biochemical processes related [39]. The present research investigation has identified the potential of Moscatilin as a promising drug candidate after the comparison of all the ADMET of this bibenzyl compound with the clinical drugs of the study.…”

“…Molecular docking is a required method in structure-based drug design that estimates the binding affinity between two molecules. This binding nature assists in describing the critical biochemical processes related [ 39 ].…”

LC-QTOF -MS/MS and GC-MS based phytochemical characterisation of the seed extracts of Caesalpinia bonduc: a pharmaceutically ponderable medicinal plant with diverse biological activity

“…Consequently, this technique can be employed for the qualitative/quantitative analysis of known/unknown compounds from natural sources, especially from medicinal plants. No other technique combination can currently offer this versatility, separation efficiency, and user-friendliness while studying the separation and identification of bioactive compounds from the natural sources [13] . Thus, in the current study, we employed the LC-QTOF-MS method to quantify and identify the bioactive phytochemicals present in the various seed extracts of C. bonduc.…”

Novel multitasking gold nanoparticles biosynthesized by Cassia fistula: antifungal, anti- obesity, anti-diabetic, and anti-ulcer activities

“…The aqueous extract showed prominent pancreatic lipase inhibitory potential in a dose-dependent manner, ranging from 12 to 46%, with maximum inhibitory activity at a concentration of 25 µg/ml. In another study, hydroethanolic leaf extract of C. stula exhibited pancreatic lipase inhibitory activity with an IC 50 of 30.5 ± 2.8 µg/ml and 17.31 ± 1.18 µg/ml [53]. Also, the n-hexane leaf extract of C. bakeriana Craib showed high inhibition of pancreatic lipase activity with an IC 50 of 25.27 ± 8.78 µg/ml [54].…”