Plant-derived metabolite screening platform for diamondback moth insecticide resistance
High-throughput computational screening platform that identifies plant-derived metabolites binding to detoxification enzymes in Diamondback moth, offering a novel mode of action to curb insecticide resistance and restore susceptibility to common insecticides.
Overview
This research delivers a computational high-throughput screening platform that identifies plant-derived metabolites capable of binding to detoxification enzymes in the Diamondback moth (Plutella xylostella), one of the most destructive crop pests worldwide. By targeting cytochrome p-450 and cytochrome c-oxidase, the platform aims to disrupt the resistance pathways that reduce the effectiveness of conventional insecticides, restoring the susceptibility of pest populations to existing control products. The identified metabolites are naturally sourced and amenable to expression in plants, enabling potential development as bio-based insect resistance management solutions.
Technical specifications
Screening approach:
- 3D protein structures of cytochrome p-450 and cytochrome c-oxidase were obtained from AlphaFold and refined through 50-nanosecond molecular dynamics simulations to stabilize conformations and remove unfavorable loops
- A library of 10,000 natural actives with 65,000 conformations from the MolPort database was cross-docked against the target enzymes using Schrodinger software to evaluate binding energies
- The top three candidates for each enzyme were further validated through 100-nanosecond simulations to confirm binding stability
Key findings:
- For cytochrome p-450: top candidates belonged to saccharolipids, flavonoids, and fatty acyl groups, with saccharolipids showing the most stable binding
- For cytochrome c-oxidase: three top candidates were identified, all belonging to the diazanaphthalene (quinazoline) class
- All six lead complexes demonstrated stable and robust binding profiles in simulation studies
Technology readiness level
The platform is currently at an early-to-mid stage of development. In silico screening, molecular docking, and dynamics simulations have been completed and have produced stable lead complexes. The next planned validation step is in vitro testing of the identified metabolite-enzyme complexes, followed by selectivity and toxicity assessment against beneficial insects. The technology is not yet validated in living organisms or field conditions and requires further experimental confirmation before commercial or agricultural deployment.
About R.V. College of Engineering
RV College of Engineering (RVCE) is an autonomous, self‑financing engineering institution in Bengaluru, affiliated to Visvesvaraya Technological University and accredited NAAC A+. It connects to industry through an active Industry Institute Interaction Cell, 150+ MoUs, and co‑located, industry‑sponsored labs and Centers of Excellence that enable joint training, prototyping, and upskilling on campus. Proximity to Bengaluru’s technology cluster supports internships, capstone co‑supervision, and consultancy engagements throughout the year. Research here is supported by competitive national programs and industry, including DRDO/NRB, AICTE, and ISRO collaborations. An IP Coordination Cell, together with incubation resources and a student‑run Entrepreneurship Development Cell, assists with patenting, licensing, and venture formation.
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