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Screening and Validation of Odorants against Influenza A Virus Using Interpretable Regression Models
Swarit Jasial1, Jieying Hu2, Tomoyuki Miyao1
1Data Science Center and Graduate School of Science and Technology, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara630-0192, Japan.
ACS Pharmacology & Translational Science
|January 19, 2023
Summary
Common fragrances show antiviral potential against influenza A virus (IAV). This study screened odorants, identifying compounds that can inhibit IAV, offering new strategies for preventing respiratory infections in enclosed spaces.
Area of Science:
- Virology
- Medicinal Chemistry
- Computational Chemistry
Background:
- Influenza A virus (IAV) is a highly contagious respiratory pathogen spreading via aerosols in enclosed environments.
- Novel preventive strategies are essential to mitigate IAV transmission and infection risks.
Purpose of the Study:
- To screen common fragrance compounds for antiviral activity against influenza A virus.
- To develop predictive models for identifying potential antiviral odorants based on structural and physicochemical properties.
Main Methods:
- Antiviral activity screening of 188 odorants in vapor phase against IAV.
- Development and interpretation of regression models using structural features, vapor pressure, and partition coefficient.
- Virtual screening of a larger odorant dataset (2020 compounds) using the developed model.
- In vitro validation of top predicted antiviral odorants.
Main Results:
- Eight out of eleven predicted odorants demonstrated significant antiviral activity against IAV.
- Predictive models successfully identified compounds with potential to inhibit IAV.
- Hydrophilic substructures, like hydroxyl groups, were associated with antiviral efficacy, potentially by denaturing viral proteins.
Conclusions:
- Certain fragrance compounds possess potent antiviral properties against influenza A virus.
- Computational modeling and virtual screening are effective for identifying novel antiviral agents.
- Exploration of these odorants offers a promising avenue for developing preventive measures against IAV in shared indoor spaces.
