In silico screening of herbal and nanoparticle lead compounds for effectivity against H5N1, H1N1 neuraminidase and telomerase.

BMC bioinformatics

PubMedID: 20122184

Ganguli S, Mazumder M, Basu P, Roy P, Mitra S, Datta A. In silico screening of herbal and nanoparticle lead compounds for effectivity against H5N1, H1N1 neuraminidase and telomerase. BMC Bioinformatics. 2010;11 Suppl 1S13.
BACKGROUND
Traditionally, drugs were discovered by testing compounds synthesized in time consuming multi-step processes against a battery of in vivo biological screens. Promising compounds were then further studied in development, where their pharmacokinetic properties, metabolism and potential toxicity were investigated.

METHODS
Here we present a study on the most talked about herbal lead compounds and their potential binding affinity to the effector molecules of major disease causing agents, H5N1 and H1N1(Neuraminidase). The work also encompasses the screening of the nanoparticle compound - fullerene which have been reported to have anti HIV activity. Further studies were also performed with telomerase which has been the target of numerous anti cancer experiments.

RESULTS
The results revealed that most herbal lead compounds were effective targets against H5N1 neuraminidase, namely baicalein was found to be an effective target for inhibiting the neuraminidase of H1N1 virus. Telomerase was found to be effectively bound by curcumin at the RNA binding interface. The study with nanoparticle fullerene also showed that it has the potential of serving as an effective ligand for inhibiting H1N1 neuraminidase and telomerase.

CONCLUSION
Our data demonstrate that the new in silico screening method is highly efficient for identifying potential lead compounds against major infectious disease.