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 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.

Design of inhibitors of the HIV-1 integrase core domain using virtual screening.

Acquired immunodeficiency syndrome (AIDS) is a disease of the human immune system caused by the human immunodeficiency virus (HIV). The integrase (IN) enzyme of HIV interacts with several cellular and viral proteins during the integration process. Thus, it represents an appropriate target for antiretroviral drugs (ARVs).

Insights from the docking analysis of biologically active compounds from plant Litsea Genus as potential COX-2 inhibitors.

Litsea spp of Laural family are traditionally used as herbal medicine for treating inflammation including gastroenterologia, oedema and rheumatic arthritis. Therefore, it is of interest to investigate and understand the molecular principles for such actions. Here, we have illustrated the binding of thirteen Litsea derived biologically active compounds against the inflammation associated target COX (cyclo-oxygenase) -2 enzymes.

Prediction of the three-dimensional structure of serine/threonine protein kinase pto of Solanum lycopersicum by homology modelling.

The resistant gene Pto of Solanum lycopersicum interacts with the avr Pto gene product of the bacterial pathogen Pseudomonas syringae pv tomato to launch a cascade of molecular events that triggers the hypersensitive disease-resistance response in tamato. The paper describes attempts to predict the structure of Pto encoding a serine/threonine protein kinase to understand the mechanism and function. A three-dimensional model based on the crystal structure of effect protein Avr ptob complexed with Kinase Pto and bacterial effector protein Avrpto was generated using Modeller9v7.