Non-isothiazolinone biocide screening platform for all-purpose cleaners

Overview

This offering is a computational and experimental screening platform developed to identify non-isothiazolinone biocide compounds for use in all-purpose cleaners. The research targets safer alternatives to traditional isothiazolinone-based biocides, which face increasing regulatory and consumer scrutiny. By leveraging pharmacophore-based virtual screening and molecular docking, the platform identifies small-molecule candidates that mimic the active-site binding behavior of benzisothiazolinone (BIT) while offering improved binding affinity to microbial protein targets. The goal is to deliver biocide candidates with equal or superior antimicrobial performance, enabling cleaning product manufacturers to reformulate with more favorable safety and regulatory profiles.

Technical specifications

Key features:

• Pharmacophore-based virtual screening using the Pharmit Engine to identify non-isothiazolinone small molecules (MW under 200 g/mol) with functional group distributions analogous to BIT
• Molecular docking and dynamics simulations against microbial protein targets, including serine-tyrosine phosphatases and dehydrogenases
• Validated binding affinity — over a dozen candidate compounds already identified, with several showing greater than 20% higher binding scores than BIT against Staphylococcus aureus serine-tyrosine phosphatase
• In vitro efficacy validation planned through bacterial log-reduction assays to confirm biocidal activity
• Mode-of-action elucidation using biolayer interferometry (BLI) to characterize target binding and inhibition mechanisms
• Expanded organism coverage beyond S. aureus to broaden applicability across bacterial and fungal species relevant to cleaning product use

Technology readiness level

The platform is currently at a mid-stage technology readiness level. Computational screening has already produced a validated set of candidate compounds with demonstrated superior binding affinity in silico. The next phase involves expanding the candidate pool, performing additional docking and molecular dynamics validation, and confirming biocidal efficacy and mode of action through in vitro log-reduction assays and BLI studies. The research team is actively seeking an industry partner to advance promising candidates toward commercialization, indicating readiness for collaborative pilot validation and downstream formulation testing.