Thomas Kurian <br/><br/>
COMPARATIVE IN SILICO MOLECULAR DOCKING ANALYSIS OF SOPHOCARPINE AND CHELERYTHRINE ALKALOIDS FOR ANTIHERPES ACTIVITY 

 - P.74-76 
<br/><br/> Herpes infection is considered a global health burden. Developing new therapeutic strategies for treating herpes is a challenging research problem. This study aimed to investigate and compare the potential antiviral activity of Sophocarpine and Chelerythrine alkaloids against Herpes Simplex Virus Type-1 thymidine kinase in the presence of acyclovir, an established antiviral drug. The study utilized PyRX docking and Auto Dock 4 softwares. The comparative analysis of the docking results showed that both Sophocarpine and Chelerythrine had promising binding affinities, indicating potential antiviral activity. A redocking experiment with acyclovir to test our molecular docking approach confirmed predicted binding modes, validating the reliability of this approach. This is a comparative study of results obtained by two different docking softwares. The results pave the way for further in vitro and in vivo investigation, providing a foundation for developing novel anti-herpes therapeutic agents. 
<br/><br/><label>Subjects--Facted Index Terms: </label><br/>Sophocarpine <br/>Chelerythrine <br/>thymidine kisase <br/>herpes <br/>PyRX <br/>Auto dock 
<br/><br/><label>Dewey Class. No.: </label> / P.74-76