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Title

Molecular docking analysis of estrogen receptor binding phytocomponents identified from the ethyl acetate extract of Salicornia herbacea (L)

 

Authors

Venkatesan Rama1,2, Bharathi Muruganantham1, Kanakasabapathi Devaki1 & Sridhar Muthusami1,*
 

Affiliation

1Department of Biochemistry, Karpagam Academy of Higher Education, Coimbatore - 641 021, Tamilnadu, India; 2Department of Biochemistry, Vivekanandha College of Arts & Sciences for Women (Autonomous), Tiruchengode - 637205, India; *Corresponding author
 

Email

Venkatesan Rama Phone: +91 7397295511
Bharathi Muruganantham: E-mail: sridharuniv@gmail.com
Kanakasabapathi Devaki Phone: +91 9442009357
Sridhar Muthusami E-mail: sridhar.m@kahedu.edu.in; sridharuniv@gmail.com

 

Article Type

Research Article

 

Date

Received December 5, 2021; Revised March 31, 2022; Accepted March 31, 2022, Published March 31, 2022

 

Abstract

It is of interest to evaluate the secondary metabolites using high performance thin layer chromatography (HPTLC) finger printing and Gas chromatography-Mass spectroscopy (GC-MS) in S. herbacea extract. The powdered plant material extracted using different solvents were used for the qualitative analysis of alkaloids, flavonoids, terpenoids and saponins followed by HPTLC finger printing and GC-MS analysis. The components identified in the GC-MS were docked with estrogen receptor (ER) to identify the binding specificity of isolated compounds. The ethyl acetate extract of S. herbacea showed the presence of high number of secondary metabolites when compared to other solvent system. The qualitative analysis of the plant material also showed the presence of carbohydrates, protein, amino acid, phenol, flavonoids, terpenoids, glycosides, saponins and steroids. The HPTLC finger printing analysis revealed the existence of alkaloid, flavonoid, terpenoid and saponin compounds and GC-MS. GC-MS was performed to identify the phytocomponents constituents in the extract. 8 phytocompounds were identified to analyse binding with ER. The binding affinity score (-6.8 kcal/mol) and interacting ER residues (28) the phyto compound di-n-octyl phthalate showed best docking score with ER α than the standard drugs lasofoxifene, and 4-hydroxytamoxifen. The binding affinity and number of interacting ER residues was -6.9 kcal/mol; 10 and -6.2; 11, respectively. The results identified the presence of ER antagonist in S. herbacea and warrants further investigation to explore for treating ER regulated diseases.

 

 

Keywords

S. herbacea, HPTLC, GC-MS, Phytoconsitituents, ER, and di-n-octyl phthalate

 

Citation

Rama et al. Bioinformation 18(3): 273-283 (2022)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.