Study of monkeypox virus thymidine kinase interaction with natural compounds using molecular docking

Monkeypox is a common disease between humans and animal that is caused by infection with the monkeypox virus. Thymidine kinase is a protein encoded by monkeypox virus and has thymidine and thymidylate phosphorylating activities and it plays a role in viral DNA replication and can be a promising target for the treatment of monkeypox. This study, to predict and assess the three-dimensional structure of thymidine kinase protein in monkeypox and the efficacy of plant phenolic compounds on this protein is done. The three-dimensional structure of thymidine kinase protein was predicted and assessed for the protein by the Swiss Model and Procheck servers, respectively. In the molecular docking method, the interactions of plant phenolic compounds and standard drug (ganciclovir) were investigated in the predicted model of thymidine kinase using MOE-2014 software. Then the physicochemical properties and biological activity of the compounds were predicted using Swiss ADME, PASS and Swiss Target Prediction software. The results of homology modeling showed that the proposed model has appropriate quality and stability and the best docking results are related to caffeic acid, curcumin, gallic acid and rosmarinic acid compounds with strong binding energy (-15.60 to -17.92 kcal/mol) compared to ganciclovir drug. Therefore, thymidine kinase protein could be a suitable target for designing novel drugs against monkeypox and plant phenolic compounds could be investigated as potential anti-monkeypox drugs in in vitro and in vivo studies.