[18p-C32-1~12] 12.6 Nanobiotechnology

2:45 PM - 3:00 PM JST(5:45 AM - 6:00 AM UTC)

[18p-C32-7] MM-MD/FMO interaction analysis of neuraminidase inhibitors

〇Hideo Doi¹, Riku Tetsukawa¹, Toshiya Hama¹, Sota Matsuoka¹, Kazuaki Akisawa¹, Koji Okuwaki^1,2, Yoshinori Hirano³, Eiji Yamamoto³, Kenji Yasuoka³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.JSOL Corp., 3.Keio Univ., 4.Univ. Tokyo)

Keywords:

FMO,interaction analysis,Machine learning

Influenza viruses have hemagglutinin (HA) and neuraminidase (NA) spike proteins on their surface. Neuraminidase inhibitors (oseltamivir, zanamivir, and laninamivir) are used for treatment. In this study, we used persistent homology (PH) to analyze the interaction energies and structures of the complexes of proteins and these inhibitors.