Geetesh Devineni, Graduate Student, Kostal Group, GW Department of Chemistry

The Department of Chemistry Presents:  Geetesh Devineni, Graduate Student, Kostal Group, GW Department of Chemistry.  

Petrochemicals, chemicals derived from petroleum or natural gas, are foundational to modern society. However, the continued utilization of petrochemicals has been linked to considerable negative externalities, including contributions to anthropogenic climate change, systemic loss of biodiversity and various disruptions to human and environmental health. Bio-based chemicals—derived from plant, animal, or microbial biomass emerged as critical alternatives due to their increased biodegradability, renewable origins and the decreased presence of toxicophores. By utilizing a transformer-based AI-enabled workflow, we developed a large repository of biobased products that considerably increases the pool of potential fit-for-purpose chemicals with minimal hazard and persistence concerns. This library serves as a scalable resource for industry seeking greener alternatives to petroleum-derived compounds. As a proof-of-concept, we conducted a physics-led in-silico modeling to filter this chemical space to identify potential leads for insecticide active ingredients. Given the necessity for functional bioactivity (i.e., selective toxicity), the steps of our screening protocol follow techniques adapted from drug discovery. This study demonstrates a two-track trajectory toward viable solutions, where a ligand-based approach is applied to identify biobased mimics of existing pesticides. This strategy is complemented by a target-based search, which seeks to identify promising molecular scaffolds by comparative analysis of the active sites in target and non-target species.

BIO

Geetesh graduated from the University of Virginia in 2016 and worked as a contractor at the EPA for 2 years followinggraduation. His research focuses on using computational tools and models to find new chemical spaces to aid in thedesign and redesign of chemicals.