Chromatographic analysis of selected phytosterols from Cyathea and their characterization by in silico docking to potential therapeutic targets

N Janakiraman; J Anne Wincy; M Johnson; Ana Beatriz Herminia Ducati; Carlos Eduardo de Oliveira Soares; Claudia Saraiva de Alencar Beltrão; H D M Coutinho

doi:10.1016/j.crtox.2023.100115

Chromatographic analysis of selected phytosterols from Cyathea and their characterization by in silico docking to potential therapeutic targets

Curr Res Toxicol. 2023 Jul 27:5:100115. doi: 10.1016/j.crtox.2023.100115. eCollection 2023.

Authors

N Janakiraman^{1

2}, J Anne Wincy³, M Johnson¹, Ana Beatriz Herminia Ducati⁴, Carlos Eduardo de Oliveira Soares⁴, Claudia Saraiva de Alencar Beltrão⁴, H D M Coutinho⁵

Affiliations

¹ Centre for Plant Biotechnology, Department of Botany, St. Xavier's College (Autonomous), Palayamkottai - 627 002, Tamil Nadu, India.
² Department of Botany, The Madura College (Autonomous), Madurai 625 011, Tamil Nadu, India.
³ Department of Computer Science, Sarah Tucker College (Autonomous), Perumalpuram - 627 007, Tirunelveli, Tamil Nadu, India.
⁴ CECAPE College. Av. Padre Cícero, 3917 - São José, Juazeiro do Norte CE, 63024-015, Brazil.
⁵ Coordinator of the Laboratory of Microbiology and Molecular Biology (LMBM), Regional University of Cariri (URCA), 63105-000, Crato (CE), Brazil.

Abstract

Separation and quantification of lupeol, stigmasterol and swertiamarin in ethanolic extracts of selected Cyathea species have been developed using HPTLC and an attempt is made to explore the biopotential of phytochemicals against various proteins by computational analysis. Compounds were separated using the specific mobile phase and the developed plates were sprayed with respective spraying reagents. The 3D structure of the receptor proteins viz., 1VSN, 5BNQ, 6HN8, 7DN4 and 3TJU, and the 3D SDF structures of ligands like lupeol, stigmasterol and swertiamarin were retrieved from the Protein Data Bank (PDB) and NCBI-Pub Chem Compound database respectively. The Argus 4.0.1 is computer generated drug design screening software is employed to analyze the binding affinity of test compounds against the selected proteins in the form of E-values versus potential drug targets. The docking result was saved and visualized using Discovery Studio Visualizer. The terpenoid band with R_f value 0.79 depicted the presence of lupeol in C. gigantea (0.04%) and C. crinita (0.02%). The steroid band with R_f value 0.41 confirmed the presence of stigmasterol with varied frequency viz., C. nilgirensis (0.33%), C. gigantea (0.29%) and C. crinita (0.52%). Lupeol, stigmasterol and swertiamarin showed the interaction against the studied proteins viz., 1VSN, 5BNQ, 6HN8, 7DN4, 3TJU with varied energy values and interacting residues. The results of the virtual screening and molecular docking analysis suggest that the phytochemical compounds of Cyathea species viz., lupeol and stigmasterol were identified as possible lead molecules to fight against cancer and cytotoxicity.

Keywords: Docking; HPTLC; In silico; Lupeol; Stigmasterol; Swertiamarin.