[10a-Z12-1~11] 12.6 Nanobiotechnology

[10a-Z12-9] Interaction analyses on SARS-CoV-2 main protease – inhibitor N3 complex by using fragment molecular orbital method and molecular dynamics simulation

〇Ryo Hatada¹, Koji Okuwaki¹, Kazuki Akisawa¹, Yuji Mochizuki^1,2, Yuma Handa³, Kaori Fukuzawa³, Yuto Komeiji⁴, Yoshio Okiyama⁵, Shigenori Tanaka⁶ (1.Rikkyo Univ., 2.Univ. Tokyo., 3.Hoshi Univ., 4.AIST., 5.NIHS., 6.Kobe Univ.)

Keywords:Fragment molecular orbital method (FMO), Molecular dynamics simulation (MD), SARS-CoV-2

We performed FMO-based interaction analyses between N3 inhibitor and main protease of SARS-CoV-2 which is the cause of new coronavirus disease (COVID-19). As a result, we identified the important amino acid residues interacting with the N3 substructure. In addition, we used MD simulations to investigate the influence from structural fluctuations. We will report on the details of these results on the presentation day.