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A comprehensive in silico exploration of pharmacological properties, bioactivities and COX-2 inhibitory potential of eleutheroside B from Eleutherococcus senticosus (Rupr. & Maxim.) Maxim.

Authors
  • Ahmed, Sium1
  • Moni, Dil Afroj1
  • Sonawane, Kailas Dashrath2, 3
  • Paek, Kee Yoeup4
  • Shohael, Abdullah Mohammad1
  • 1 Cell Genetics and Plant Biotechnology Laboratory, Department of Biotechnology and Genetic Engineering, Jahangirnagar University, Savar, Bangladesh. , (Bangladesh)
  • 2 Department of Microbiology, Shivaji University, Kolhapur, Maharashtra, India. , (India)
  • 3 Structural Bioinformatics Unit, Department of Biochemistry, Shivaji University, Kolhapur, Maharashtra, India. , (India)
  • 4 Research Center for the Development of Advanced Horticultural Technology, Chungbuk National University, Cheongju, Republic of Korea. , (North Korea)
Type
Published Article
Journal
Journal of biomolecular structure & dynamics
Publication Date
Oct 01, 2021
Volume
39
Issue
17
Pages
6553–6566
Identifiers
DOI: 10.1080/07391102.2020.1803135
PMID: 32757816
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Eleutherococcus senticosus (Rupr. & Maxim.) Maxim., popularly known as 'Siberian ginseng', is an important medicinal plant. Pharmacologically active compounds of this plant are called eleutherosides and among them, eleutheroside B is the most prevalent. The E. senticosus has been reported to have many medicinal properties however; very few studies are reported to understand the medicinal properties of eleutheroside B. Consequently, in the present study various computational tools have been used to predict the drug-likeness, bioactivities, and pharmacokinetic properties of eleutheroside B. Besides, the inhibitory potential of eleutheroside B has been investigated against cyclooxygenase 2 (COX-2) enzyme. This study suggests that eleutheroside B is a drug-like compound with bioactivity score (-0.08 to 0.38), having satisfactory pharmacokinetic values. Metabolism and toxicities were further studied using FAME3, GLORY, pred-hERG and Endocrine Disruptome tools. No severe toxicities (Ames, hepatotoxicity, cardiotoxicity, skin sensitization) were predicted. Rat acute toxicity, ecotoxicity and cell line cytotoxicity were evaluated based on GUSAR and CLC-pred. The compound has been predicted as non-toxic (class 5), non-hERG inhibitor and less likely to cause adverse drug interactions. Molecular docking against COX-2 enzyme revealed strong hydrogen bonds (SER530, TYR355, LEU352, SER353, VAL349, TYR385, MET522) and hydrophobic interaction (LEU352) with eleutheroside B. The docking score (-6.97 kcal/mol) suggested that this molecule can be utilized as an anti-inflammatory agent as well as a potential anticancer drug in the future. Hence, this is a comprehensive integrated in silico approach to establish the anti-inflammatory mechanism of eleutheroside B in the background of its potential in future drug development.Communicated by Ramaswamy H. Sarma.

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