Virtual Screening of compounds from Tabernaemontana divaricata for potential anti-bacterial activity

Virtual Screening and Molecular Docking analysis for Tabernaemontana divaricata derived 66 Law Molecular Weight Compounds(LMW) was conducted and to identified and predicted novel molecules as a inhibitor of Streptococcus pneumonia. The investigationhas revealed several compounds with optimum binding towards Penicillin-binding proteins, Sialidases, Aspartate betasemialdehidedehydrogenase cell membrane protein of Streptococcus pneumonia. Docking results were computed in term ofbinding energy, ligand efficiency and number of hydrogen bonding. Apparicine (-5.14), 5-Hydroxyvoaphylline (-4.78), Voacangine(-4.7), 19-Hydroxycoronaridine (-4.44) and Coronaridine (-4.72) are identified as most suitable to bind with N-acetylglucosamine-1-phosphate uridyltransferase receptor. Ervaticine (-6.33), Ibogamine (-6.15), Methylvoaphylline (-5.74) and Coronaridinehydroxyindolenine (-5.32) has showed novel binding against the penicillin-binding proteins. Ervaticine (-6.42), 5-oxo-11-hydroxyvoaphylline (-6.18), Conolobine B (-6.02) has found optimum binding against the active site of NanB sialidase of Streptococcuspneumonia. The compounds 3S-Cyanocoronaridine (-6.71), 19-Epivoacristine (-5.48) and Ervaticine(-5.45) interacting with aspartatebeta-semialdehide and found suitable with least docking score.