MOLECULAR DOCKING STUDIES ON PHYTOCHEMICALS OF SOLANUM NIGRUM FRUITS FOR ITS HEPATOPROTECTIVE ACTIVITYAbstract
Liver fibrosis is a wound healing process that is initiated in response to chronic liver injury caused by viruses, toxins, and hepatotoxic drugs. This disease is characterized by inflammation, followed by the deposition of extracellular matrix proteins to form scar tissue. Ephrin receptor A2 (EphA2) is identified as a host cofactor for Hepatitis C Virus (HCV) entry. The fruits of Solanum nigrum possess anti-inflammatory properties. The present work was done to evaluate the anti-inflammatory activity of the ethanolic fruit extract of Solanum nigrum against EphA2 receptor using Induced fit docking of Schrödinger software. Phyto-compounds were retrieved from the PubChem database. The 3D structure of EphA2 was downloaded from Protein Data Bank (PDB). Among the five phytocompounds, Ethyl caffeate has the Glide Score of -8.01 and glide energy-35.48 kcal/mol. From the results, it is evident that the phytoconstituents of Solanum nigrum fruits have anti-inflammatory potential and prevent hepatic fibrosis. Molecular properties of the compounds were predicted using the Molinspiration tool, and the pharmaco-kinetic properties of the compounds were predicted using the Preadmet tool. Anti-inflammatory and hepatoprotective activities of the compounds were assessed using PASS online tool. The knowledge gained from this work can be further used in experimental studies to design hepatoprotective drugs against novel targets involved in liver fibrosis.
U. Mythily *, S. Subramaniam and S. Shyama
Department of Biochemistry, Regenix Super Speciality Laboratories, Choolaimedu, Chennai, Tamil Nadu, India.
15 August 2019
14 January 2020
05 March 2020
01 August 2020