RP-UHPLC-MS Chemical Profiling, Biological and In Silico Docking Studies to Unravel the Therapeutic Potential of Heliotropium crispum Desf. as a Novel Source of Neuroprotective Bioactive Compounds

Abstract

Heliotropium is one of the most important plant genera to have conventional folklore importance, and hence is a potential source of bioactive compounds. Thus, the present study was designed to explore the therapeutic potential of Heliotropium crispum Desf., a relatively under-explored medicinal plant species. Methanolic extracts prepared from a whole plant of H. crispum were studied for phytochemical composition and possible in vitro and in silico biological properties. Antioxidant potential was assessed via six different assays, and enzyme inhibition potential against key clinical enzymes involved in neurodegenerative diseases (acetylcholinesterase (AChE) and butyrylcholinesterase (BChE)), diabetes (α-amylase and α-glucosidase), and skin problems (tyrosinase) was assayed. Phytochemical composition was established via determination of the total bioactive contents and reverse phase ultra-high performance liquid chromatography mass spectrometry (RP-UHPLC-MS) analysis. Chemical profiling revealed the tentative presence of 50 secondary metabolites. The plant extract exhibited significant inhibition against AChE and BChE enzymes, with values of 3.80 and 3.44 mg GALAE/g extract, respectively. Further, the extract displayed considerable free radical scavenging activity against DPPH and ABTS radicals, with potential values of 43.19 and 41.80 mg TE/g extract, respectively. In addition, the selected compounds were then docked against the tested enzymes, which have shown high inhibition affinity. To conclude, H. crispum was found to harbor bioactive compounds and showed potent biological activities which could be further explored for potential uses in nutraceutical and pharmaceutical industries, particularly as a neuroprotective agent.

Investigation on the Phytochemical Composition, Antioxidant and Enzyme Inhibition Potential of Polygonum Plebeium R.Br: A Comprehensive Approach to Disclose New Nutraceutical and Functional Food Ingredients

“…Similarly, a blank sample was prepared in the same manner but without the extract and analyzed. The results were expressed as milligrams of EDTA equivalents per gram of dry extract (EDTAEs/g extract) [65] …”

“…The results were expressed as milligrams of trolox equivalents per gram of dry extract (TEs/g extract). [65] Metal Chelating Activity on Ferrous Ions The 2.0 mL of the sample solution was added to FeCl 2 (0.05 mL, 2 mM), and the reaction was started using 0.2 mL of 5 mM ferrozine. After 10 min of incubation at room temperature, the absorbance was recorded at 562 nm.…”

“…The results were expressed as milligrams of EDTA equivalents per gram of dry extract (EDTAEs/g extract). [65]…”

Analytical Methods for Exploring Nutraceuticals Based on Phenolic Acids and Polyphenols

“…HRMS based on time-of-flight (TOF) and Orbitrap analyzers is the technique of choice for a comprehensive characterization of plant-based extracts due to the higher-resolution capabilities and the accurate mass measurements (with errors below 2 ppm depending on the instrument). In these cases, hybrid configurations combining quadrupole and ion-trap analyzers coupled with HRMS instruments such as Q-TOF [95][96][97][98][99][100], IT-TOF [101], and Q-Orbitrap [102,103] were preferred to take advantage of the high sensitivity of these platforms under full-scan acquisition mode. Furthermore, fragmentations can be employed for identification purposes, especially when profiling strategies are applied.…”

Chemodiversity, Biological Activities and Molecular Docking Studies ofLeptadenia pyrotechnica(Forssk.) Decne: A Comprehensive Approach to Validate Its Medicinal Use.

“…The absorbance of the blank was subtracted from that of the sample and the α-amylase inhibitory activity was expressed as acarbose equivalents (mmol ACE/g extract). [26] For α-glucosidase inhibitory activity assay: Sample solution (1 mg/mL; 50 μL) was mixed with glutathione (50 μL), α-glucosidase solution (from Saccharomyces cerevisiae, (50 μL) in phosphate buffer (pH 6.8) and PNPG (4-N-trophenylα-D-glucopyranoside, Sigma) (50 μL) in a 96-well microplate and incubated for 15 min at 37 °C. Similarly, a blank was prepared by adding sample solution to all reaction reagents without enzyme (α-glucosidase) solution.…”