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 investigation has revealed several compounds with optimum binding towards
Penicillin-binding proteins, Sialidases,
Aspartate betasemialdehide
dehydrogenase cell membrane protein of Streptococcus
pneumonia. Docking results were computed in term of binding 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
Coronaridine hydroxyindolenine (-5.32) has showed novel binding against the
penicillin-binding proteins. Ervaticine (-6.42), 5-oxo-11-hydroxy voaphylline (-6.18), Conolobine B (-6.02) has found optimum binding against the active site of NanB
sialidase of Streptococcus
pneumonia. The compounds 3S-Cyanocoronaridine (-6.71), 19-Epivoacristine (-5.48) and Ervaticine(-5.45) interacting with
aspartate beta-semialdehide and found suitable with least docking score.