• Shivam Mishra
• Prabhat Kumar
• Nidhi Mishra

Herpesviruses are a major global health concern, requiring the development of novel antiviral therapeutics. In this study, we explored the potential of leucocianidol, a bioactive flavonoid from Saraca asoca, as an inhibitor of thymidine kinase (TK) and type II protease, two essential enzymes for herpesvirus replication. Molecular docking analysis revealed strong binding affinities of leucocianidol towards these targets, suggesting its potential inhibitory activity. ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity evaluations demonstrated favorable pharmacokinetic properties, including high gastrointestinal absorption, optimal distribution, and minimal toxicity risks. Density Functional Theory (DFT) calculations provided insights into the electronic properties and structural stability of leucocianidol, further supporting its reactivity and potential bioactivity. Molecular dynamics (MD) simulations were conducted to assess the stability of leucocianidol-TK and leucocianidol-protease complexes under physiological conditions, revealing stable interactions and minimal conformational fluctuations throughout the simulation period. The combined findings from molecular docking, ADME, toxicity assessment, DFT, and MD simulations suggest that leucocianidol could serve as a promising lead compound for anti-herpetic drug development. However, further in vitro and in vivo studies are required to validate its efficacy and safety. This study underscores the significance of computational approaches in drug discovery and highlights the antiviral potential of natural compounds.

Saraca asoca, leucocianidol, herpesvirus, thymidine kinase, type II protease

"COMPUTATIONAL SCREENING OF Saraca asoca PHYTOCHEMICALS AGAINST THYMIDINE KINASE AND TYPE II PROTEASE OF HERPES VIRUS", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 6, page no.i798-i807, June-2025, Available :http://www.jetir.org/papers/JETIR2506891.pdf

"COMPUTATIONAL SCREENING OF Saraca asoca PHYTOCHEMICALS AGAINST THYMIDINE KINASE AND TYPE II PROTEASE OF HERPES VIRUS", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 6, page no. ppi798-i807, June-2025, Available at : http://www.jetir.org/papers/JETIR2506891.pdf