In-silico screening of phytocomponents from Phlogacanthus thyrsiformis and Tinospora cordifolia for antiviral efficacy against duck enteritis virus

The search for effective treatment against Duck Enteritis Virus (DEV) remains a significant challenge in veterinary medicine. In this study, a total of 74 and 60 compounds identified  from GC–MS analysis of alcoholic extracts of Phlogacanthus thyrsiformis and Tinospora cordifolia respectively were screened for their binding affinity and interactions with selected DEV proteins to find potential viral inhibitors. The 3D structure of six viral proteins namely pUL54, thymidine kinase, DNA polymerase, membrane glycoproteins gC and gE, and pUL48, were modelled by Modeller 9v9. Docking was performed using Autodock Vina. While many compounds demonstrated favourable binding affinity, this study identified some compounds with better binding affinity against one or multiple targets. Eudesma-4(15),7-dien-1-beta–ol, and Cholane-5,20(22)-diene-3b-phenoxy from P.thyrsiformis revealed a docking score of − 10.5 kcal/mol against thymidine kinase. Among phytocomponents showing affinity to multiple viral targets, 3-Oxatricyclo[20.8.0.0(7,16)]triaconta-1(22),7(16),9,13,23,29-hexaene displayed better binding energy ranging from − 9.3 to − 9.7 kcal/mol against five target proteins. beta-Amyrone from P. thyrsiformis showed a docking score of − 8.6 kcal/mol, 9.7 kcal/mol and − 9.3 kcal/mol with DNA polymerase, pUL48 and pUL54 respectively, while Urs-12-en-28-al from T.cordifolia, showed promising docking scores of -9.7 kcal/mol, − 9.2 kcal/mol, − 9.5 kcal/mol for DNA polymerase, pUL48 and pUL54 respectively. The identification of potential DEV inhibitors through computational analysis paves the way for future experimental validations to unravel the intricate dynamics of these interactions.