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. 2021 Jan 4;11(1):53.
doi: 10.3390/biom11010053.

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

Adeel Arshad  1 , Saeed Ahemad  1 , Hammad Saleem  2   3 , Muhammad Saleem  4 , Gokhan Zengin  5 , Hassan H Abdallah  6 , Muhammad Imran Tousif  7 , Nafees Ahemad  2 , Mohamad Fawzi Mahomoodally  8   9
Affiliations

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

Adeel Arshad et al. Biomolecules. .

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.

Keywords: Heliotropium crispum; RP-UHPLC-MS; antioxidant; docking; enzyme inhibition; methanolic extract; phytochemical profiling.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Scheme 1
Scheme 1
The identified iridoid compound on the base of the LC-MS of the methanolic extract of H. crispum.
Scheme 2
Scheme 2
Plant pyrrolizidine alkaloids and their biosynthetic relationship.
Figure 1
Figure 1
Intermolecular interactions of Lithospermic acid and Salvianolic acid A with the active site of the enzymes, α-amylase, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-glucosidase, and tyrosinase enzymes.
Figure 1
Figure 1
Intermolecular interactions of Lithospermic acid and Salvianolic acid A with the active site of the enzymes, α-amylase, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-glucosidase, and tyrosinase enzymes.
Figure 1
Figure 1
Intermolecular interactions of Lithospermic acid and Salvianolic acid A with the active site of the enzymes, α-amylase, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-glucosidase, and tyrosinase enzymes.
See this image and copyright information in PMC

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