@article {675, title = {A computational perspective of molecular interactions through virtual screening, pharmacokinetic and dynamic prediction on ribosome toxin A chain and inhibitors of Ricinus communis}, journal = {Pharmacognosy Research}, volume = {4}, year = {2012}, month = {december,2011}, pages = {2-10}, type = {Original Article}, chapter = {2}, abstract = {

Background: Ricin is considered to be one of the most deadly toxins and gained its favor as a bioweapon that has a serious social and biological impact, due to its widespread nature and abundant availability. The hazardous effects of this toxin in human being are seen in almost all parts of the organ system. The severe consequences of the toxin necessitate the need for developing potential inhibitors that can effectively block its interaction with the host system. Materials and Methods: In order to identify potential inhibitors that can effectively block ricin, we employed various computational approaches. In this work, we computationally screened and analyzed 66 analogs and further tested their ADME/T profiles. From the kinetic and toxicity studies we selected six analogs that possessed appropriate pharmacokinetic and dynamic property. We have also performed a computational docking of these analogs with the target. Results: On the basis of the dock scores and hydrogen bond interactions we have identified analog 64 to be the best interacting molecule. Molecule 64 seems to have stable interaction with the residues Tyr80, Arg180, and Val81. The pharmacophore feature that describes the key functional features of a molecule was also studied and presented. Conclusion: The pharmacophore features of the drugs provided suggests the key functional groups that can aid in the design and synthesis of more potential inhibitors.

}, keywords = {Benzocaine, Ligand fit, Pharmacophore, Ricin, Virtual screening}, doi = {10.4103/0974-8490.91027}, author = {R Barani Kumar and M Xavier Suresh} } @article {868, title = {A Search for Mosquito Larvicidal Compounds by Blocking the Sterol Carrying Protein, AeSCP-2, through Computational Screening and Docking Strategies}, journal = {Pharmacognosy Research}, volume = {2}, year = {2010}, month = {September 2010}, pages = {247-253}, type = {Original Article}, chapter = {247}, abstract = {

Background: Sterol is a very vital compound for most of the insects and mosquitoes to complete their life cycle. Unfortunately mosquitoes cannot synthesize the sterol, it depends on mammals for the same. Mosquitoes take the sterol from the plant decays during their larval stage in the form of phytosterol, which is then converted to cholesterol for further growth and reproduction. This conversion occurs with the help of the sterol carrier protein 2(SCP2). Methods: Mosquito populations are controlled by plant-based inhibitors, which inhibit sterol carrier protein (SCPI-Sterol carrier protein inhibitor) activity. In this article, we explain the methods of inhibiting Aedes aegypti SCP2 by insilico methods including natural inhibitor selection and filtrations by virtual screening and interaction studies. Results: In this study protein-ligand interactions were carried out with various phytochemicals, as a result of virtual screening Alpha-mangostin and Panthenol were found to be good analogs, and were allowed to dock with the mosquito cholesterol carrier protein AeSCP-2. Conclusion: Computational selections of SCPIs are highly reliable and novel methods for discovering new and more effective compounds to control mosquitoes.

}, keywords = {Computational screening, Docking, Mosquito sterol carrier protein, Phytochemicals, SCPI}, doi = {10.4103/0974-8490.69126}, author = {R Barani Kumar and B Shanmugapriya and K Thiyagesan and S Raj Kumar and Suresh M. Xavier} }