About this Biochemistry, Genetics and Molecular Biology article

Non-nucleosidic inhibition of Herpes simplex virus DNA polymerase: mechanistic insights into the anti-herpetic mode of action of herbal drug withaferin A by Abhinav Grover; Vibhuti Agrawal; Ashutosh Shandilya; Virendra S Bisaria; Durai Sundar is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

## Background Herpes Simplex Virus 1 and 2 causes several infections in humans including cold sores and encephalitis. Previous antiviral studies on herpes viruses have focussed on developing nucleoside analogues that can inhibit viral polymerase and terminate the replicating viral DNA. However, these drugs bear an intrinsic non-specificity as they can also inhibit cellular polymerase apart from the viral one. The present study is an attempt to elucidate the action mechanism of naturally occurring withaferin A in inhibiting viral DNA polymerase, thus providing an evidence for its development as a novel anti-herpetic drug. ## Results Withaferin A was found to bind very similarly to that of the previously reported 4-oxo-DHQ inhibitor. Withaferin A was observed binding to the residues Gln 617, Gln 618, Asn 815 and Tyr 818, all of which are crucial to the proper functioning of the polymerase. A comparison of the conformation obtained from docking and the molecular dynamics simulations shows that substantial changes in the binding conformations have occurred. These results indicate that the initial receptor-ligand interaction observed after docking can be limited due to the receptor rigi

Author

Abhinav Grover; Vibhuti Agrawal; Ashutosh Shandilya; Virendra S Bisaria; Durai Sundar

Publisher

BioMed Central; Springer (Biomed Central Ltd.); [London]: BioMed Central, [2000]-; Springer Science and Business Media LLC; Society for Mining, Metallurgy and Exploration Inc. (ISSN 1471-2105)

Published

2011

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)