Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations.

ABSTRACT: Monkeypox (MPXV) is a globally growing public health concern with 80,328 active cases and 53 deaths have been reported. No specific vaccine or drug is available for the treatment of MPXV. Hence, the current study also employed structure-based drug designing, molecular simulation, and free energy calculation methods to identify potential hit molecules against the TMPK of MPXV, which is a replicatory protein that helps the virus to replicate its DNA and increase the number of DNAs in the host cell. The 3D structure of TMPK was modeled with AlphaFold and screening of multiple natural products libraries (4,71,470 compounds) identified TCM26463, TCM2079, and TCM29893 from traditional Chinese medicines database (TCM), SANC00240, SANC00984, and SANC00986 South African natural compounds database (

SUBMITTER: Khan A 

PROVIDER: S-EPMC10029349 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature