FMO-based interaction analysis on DEET/icaridin—AgamOBP1 complex
Abstract We performed statistical interaction analysis using fragment molecular orbital calculations on the droplet models of complexes formed between 2 popular mosquito repellents (N,N-Diethyl-3-methylbenzamide (DEET) and icaridin) and the target odorant binding protein of Anopheles gambiae (AgamOBP1). These structure sets were generated by molecular dynamics simulations, taking into account structural fluctuations under hydration. The different binding situation for the 2 repellents was revealed; the phenyl ring with π-electrons plays a leading role for DEET, whereas multiple attractive interactions are involved for icaridin.
Authors
- Kenji Yasuoka (ORCID: https://orcid.org/0000-0002-4579-0195)
- Kazuki Akisawa
- Hideo Doi (ORCID: https://orcid.org/0000-0002-9885-1967)
- Yuji Mochizuki (ORCID: https://orcid.org/0000-0002-7310-5183)
- Yurina Sakuma
- Koji Okuwaki (ORCID: https://orcid.org/0000-0002-4510-5717)
- Eiji Yamamoto (ORCID: https://orcid.org/0000-0002-8813-5297)
- Akiko Tsukamoto
- Yoshinori Hirano (ORCID: https://orcid.org/0000-0001-8219-7991)
Institutions
- Rikkyo University (JP)
- Keio University (JP)
- JNC (Japan) (JP)
- The University of Tokyo (JP)
Publication Details
- Journal
- Chemistry Letters
- Published
- 2025-02-01
- DOI
- https://doi.org/10.1093/chemle/upaf030
- Citations
- 2
- Primary Topic
- Medicinal Plant Pharmacodynamics Research
- Type
- article
- Field-Weighted Citation Impact
- 3.11
Funders
- Ministry of Education, India
- Rikkyo University
- RIKEN