Identification of lead molecules with anti-hepatitis B activity in Bacopa monnieri (L.) Wettst. and Cassia fistula L. through in silico method
Journal Title: IOSR Journal of Pharmacy and Biological Sciences (IOSR-JPBS) - Year 2016, Vol 11, Issue 5
Abstract
Chronic hepatitis B virus infection is one of the leading causes of liver cancer. In the present investigation, the anti-hepatitis B virus activity of two plants viz. Bacopa monnieri (L.) Wettst. and Cassia fistula L. were evaluated through in silico method and identified potential lead molecules. The HBx protein was selected as the target protein and its three dimensional structure was retrieved from Protein Data Bank. A total of 154 phytochemicals were docked with the target protein. Of these, structures of 45 phytochemicals from B. monnieri and 51 phytochemicals from C. fistula were procured from the PubChem database. The 2D structures of the remaining 45 phytochemicals from B. monnieri and 13 phytochemicals from C. fistula were created using ACD ChemSketch and its 3D structures were generated using the tool CORINA. Out of 90 molecules from Bacopa monnieri, 30 of them and out of 64 molecules from Cassia fistula, 44 of them having free energy of binding <-5.0 kcal/mol were considered as hit molecules. However, the lead molecules were selected based on the free energy of binding and other molecular interaction parameters like H-bonds and druglikeliness properties. The docking results revealed that the flavone compounds luteolin from B. monnieri and cassiaflavan(4α→6)epiafzelechin from C. fistula were the best lead compounds.
Authors and Affiliations
1 Shefin B, . , Sreekumar S,, 3Biju C. K
Keywords
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- EP ID EP386638
- DOI 10.9790/3008-1105041621
- Views 98
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