Accepted_test

Interaction energy model of SARS-CoV-2 Mpro with peptides in cleavage sites

Authors:
Kolybalov D.S, SRF “SKIF”, Koltsovo, Russia; Novosibirsk State University, Novosibirsk, Russia
Zubavichus Y.V., SRF “SKIF”, Koltsovo, Russia; Novosibirsk State University, Novosibirsk, Russia
Kadtsyn E.D., SRF “SKIF”, Koltsovo, Russia; Novosibirsk State University, Novosibirsk, Russia; Voevodsky Institute of Chemical Kinetics and Combustion, Novosibirsk, Russia

Abstract ID: 428

Event: BGRS-abstracts

Sections: [Sym 3] Section “Structural biology of proteins nucleic acids and membranes”

A design of peptidomimetics to inhibit proteases requires information about peptide-enzyme complex structure and interactions. We carried out intensive MD simulation of SARS-CoV-2 Mpro with 11 hexapeptides with a sequences corresponding known cleavage sites. MMPBSA approach ws used for energy estimation and its decomposition to residues contribution. Statistical tests were used to investigate cross-residue corrrelation. Obtained data can be used in interaction energy prediction for peptide with arbitrary sequence. They were used to construct a sequence with the highest interaction energy and will be used for construction of peptidomimetic with a high inhibition constant.