Articles Accepted

COMPARATIVE IN SILICO MOLECULAR DOCKING ANALYSIS OF SOPHOCARPINE, AND CHELERYTHRINE USING AUTO DOCK AND PYREX FOR ANTIHERPES ACTIVITY TARGETING THE THYMIDINE KINASE RECEPTOR
by Dr. THOMAS KURIAN, 21 Jan 2024

Abstract Herpes infection is considered a global health burden. Developing new therapeutic strategies for treating Herpes is a salient research problem. This study aimed to investigate and compare the potential antiviral activity of the alkaloids Sophocarpine and Chelerythrine 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. 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 our predicted binding modes, validating the reliability of our approach. This is a comparative study of results obtained by two different docking software. The results paved the way for further in vitro and in vivo investigation, providing a foundation for developing novel anti -Herpes therapeutic agents.

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May 2024
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