July 1, 2024
Researchers at IISc and Unilever have created computational models of bacterial cell walls to better understand how antimicrobials interact with Gram-negative and Gram-positive bacteria, aiding in the rapid screening of potential antimicrobial molecules. These models reveal detailed mechanisms of how substances like melittin and thymol disrupt bacterial cell walls, and highlight the efficiency of shorter surfactant chains in killing bacteria.
Researchers at the Chemical Engineering at IISc and Unilever have developed advanced computational models of bacterial cell walls to accelerate the screening of antimicrobial molecules. These models simulate the intricate structures of Gram-negative bacteria like E. coli and Gram-positive bacteria like S. aureus, providing a detailed understanding of how antimicrobials interact with these cellular barriers. K G Ayappa Lab’s atomistic model for S. aureus, which captures the cell wall’s structure at an atomic level, revealed how antimicrobials such as melittin and thymol disrupt bacterial cell walls by interacting with key peptides and translocating through peptidoglycan layers.
Another study focused on the behavior of surfactant molecules moving through the E. coli cell wall. The researchers discovered that shorter surfactant chains, like laurate, translocated more efficiently than longer chains, such as oleate, which correlated with higher bacterial killing rates. This insight was validated by experiments showing that shorter chain surfactants caused bacterial vesicles to burst more rapidly. The overarching aim of this collaboration is to utilize these computational models for the rapid screening of potential antimicrobials, streamlining the process of identifying promising candidates for laboratory testing.
References:
Sharma P, Vaiwala R, Parthasarathi S, Patil N, Verma A, Waskar M, Raut JS, Basu JK, Ayappa KG, Interactions of surfactants with the bacterial cell wall and inner membrane: Revealing the link between aggregation and antimicrobial activity, Langmuir (2022)
Vaiwala R, Sharma P, Ayappa KG, Differentiating interactions of antimicrobials with Gram-negative and Gram-positive bacterial cell walls using molecular dynamics simulations, Biointerphases (2022)
