Highly accurate protein structure prediction and drug screen of monkeypox virus proteome

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

“…Among these D10L, B4R, VITF3L, E8L, A42R, I1L, P28, PRO132, thymidylate kinase (TMPK) and G9R are the most essential proteins required for the pathogenesis, replication, and protection [ 18 , 19 ]. For instance, some studies have targeted these proteins using high-throughput molecular screening and computational approaches [ 20 , 21 ]. The Orthopoxviruses has this unique feature that it synthesizes its own TMPK which is required for efficient replication of the virus inside the host cell.…”

Insights into the challenging multi-country outbreak of Mpox: a comprehensive review

“…In most cases, the scaffolding protein (D13L) and envelope protein (p37) of orthopoxviruses interact with the antibodies as these proteins are present on the surface. These antigen-antibody interactions can reveal the physiological relevance of these proteins in the virus and help to determine the specific antibodies that can neutralize the virus, thus blocking the spread of infection [17,19].…”

Drug screening against F13 protein, the target of tecovirimat, as potential therapies for monkeypox virus

“…Daoqun Li et al established the 3D structure prediction of F13 protein and analyzed the molecular dynamics simulation of tecovirimat-F13 complex [2] , Lam et al found hypericin and naldemedine can be repurposable drugs for F13L protein of original european MPXV strain by QVina2.1 [3] . And Qiangzhen Yang et al screened 5,903 drugs for 10 proteins (without F13) of MPXV [4] . Tecovirimat was demonstrated to be an effective anti-MPXV medicine clinically [5] .…”