In Silico Approaches to Study the Anti Cancer Potential of Bioactive Compounds of Apium leptophyllum Pers by Molecular Docking

Life Sciences-Biochemistry for Better Diagnosis and Therapy

Abstract

The Indian traditional health care system has suggested the presence of bioactive compounds in herbs used for the treatment  of  cancer.  Natural  medicinal  plants  have  been  used  as  therapeutics  since  the  Vedic  era.  In-Silico  studies  have demonstrated  to be an important  tool that facilitates  the use of the structural  diversity of the natural products  and designing new  drugs  for  various  diseases.  Isolation  studies  by  GC-MS    analysis    revealed  that    the  ethanolic  seed  extract  of   Apium leptophyllum  Pers  contain  natural  bioactive  compounds  such  as  Thymol,     Alpha  –Terpineol  and  9,12-  Octadecadienoyl chloride(Z-Z-).  These three active compounds are found in higher concentration  in the ethanolic extract of  Apium leptophyllum Pers seeds. The isolated active compounds were subjected to docking studies using Glide module (Schrodinger). Research was performed to find out the potential molecular targets for these selected compounds. The effectiveness of In-silico approach was carried  out  by  performing  docking  of  known  specific  phenolic  mono  terpenoids  such  as  Thymol  inhibitors  against  their respective  selected macromolecules  of cancer cell receptor. The present study was carried out to identify potential inhibitors for Bruton’s tyrosine kinase and checkpoint  kinase 2. The docking studies revealed that the some essential active compounds such as Thymol, Alpha -Terpineol, and 9, 12- Octadecadienoyl chloride(Z-Z-) isolated by GC-MS analysis have potent anticancer activity  against  cancer  cell. The study will further  pave the way in designing  other potent  drugs and drug analogs.  The novel molecular entities have the potential as leads which certainly aid in designing anti-cancer molecules in short span of time.