TY - JOUR

T1 - Binding Site of Tecovirimat, Inhibitor of the p37 Membrane Protein of Orthopox Viruses

AU - Borisevich, S. S.

AU - Gorokhov, Y. V.

AU - Arkhipov, S. G.

N1 - This work was partially supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental order for the Synchrotron Radiation Facility SKIF of the Boreskov Institute of Catalysis (project FWUR-2024-0040) and the Ministry of Science and Higher Education of the Russian Federation in the implementation of the research program \u201CUse of synchrotron radiation for virological research\u201D within the framework of the Federal Scientific and Technical Program for the Development of Synchrotron and Neutron Research and Research Infrastructure for 2019-2027 (Agreement No. 075-15-2021-1355 (12 October 2021)). A number of theoretical studies (molecular docking) were performed within the State Assignment according to the Scientific Theme of the Academic Research Work of Ufa Institute of Chemistry (No. 122031400255-3).

PY - 2024/4

Y1 - 2024/4

N2 - Abstract: The binding site of tecovirimat (inhibitor of the p37 orthopox membrane protein) is determined by molecular modeling methods (docking and dynamics). It is shown that tecovirimat (or ST-246) is bonded in the region of the H(N)KD phospholipase domain, thus forming a series of intermolecular contacts with N312 and K314 key amino acid residues. This binding site can be considered as a possible location for other small molecules with a pharmacophore profile similar to tecovirimat.

AB - Abstract: The binding site of tecovirimat (inhibitor of the p37 orthopox membrane protein) is determined by molecular modeling methods (docking and dynamics). It is shown that tecovirimat (or ST-246) is bonded in the region of the H(N)KD phospholipase domain, thus forming a series of intermolecular contacts with N312 and K314 key amino acid residues. This binding site can be considered as a possible location for other small molecules with a pharmacophore profile similar to tecovirimat.

KW - NIOH-14

KW - molecular dynamics simulations

KW - orthopoxvirus

KW - p37 membrane viral protein

KW - tecovirimat

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85193568161&origin=inward&txGid=5a262693025bd4ea3ddb6f260f9d6dbe

UR - https://www.mendeley.com/catalogue/fd56c161-efd7-3eda-afdb-dd403ee50503/

U2 - 10.1134/S0022476624040139

DO - 10.1134/S0022476624040139

M3 - Article

VL - 65

SP - 776

EP - 785

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 4

ER -