MOLECULAR MECHANISM OF ANALGESIC ACTION OF SOLANOGLYCOSYDANE - AN IN SILICO STUDY

There are few natural products analgesics which target TRPV1. Solanoglycosydane a glucosidal steroid isolated from the tender fruits of the plant Solanum torvum Swartz reported to have analgesic action. But molecular mechanism of action of this product in inducing analgesic action was not explained. In the present work we wanted to see if the analgesic action of Solanoglycosydane is mediated through TRPV1 using computational tool. The three dimensional structure of TRPV1 was downloaded from Protein Data Bank (RCSB PDB). The molecule was analyzed to find its probable active site using online server, Q-Site Finder. This program depicts the amino acids of the probable ligand binding sites of the enzyme. The very first site was selected as it was the energetically most favorable. The three dimensional structure of Solanoglycosydane was generated using another online server, CORINA. This structure of Solanoglycosydane was also saved in PDB format and is converted to sdf format using OpenBabel. The ADME/Tox properties of the compound were also studied using Mobyle ADME/Tox server. To study the binding efficacy of Solanoglycosydane to TRPV1, FlexX was used. The ADME/Tox screenings of Solanoglycosydane have not shown any negative results, which indicate the potentiality of the molecule to become drugs. The compound showed greater binding affinity towards TRPV1. The study suggested that Solanoglycosydane induces analgesic action by inhibiting TRPV1.