title: Virtual Screening of compounds from Tabernaemontana divaricata for potential anti-bacterial activity.
abstract: 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.
authors.affiliation: Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam.
authors.forename: Rashmi Rekha
authors.initials: RR
authors.lastname: Gogoi
authors.affiliation: DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology, Jorhat, Assam.
authors.forename: Dhrubajyoti
authors.initials: D
authors.lastname: Gogoi
authors.affiliation: DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology, Jorhat, Assam.
authors.forename: Rajib Lochan
authors.initials: RL
authors.lastname: Bezbaruah
keywords: Docking; Hydrogen bonding; Streptococcus pneumonia; Virtual Screening
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