PREreview of In SilicoToxicity Assessment of Organophosphates: A DFT and Molecular Docking Study on Their Interaction with Human Serum Albumin (HSA)

Organophosphates are widely used as pesticides in agriculture, but their potential toxicity to humans, through various exposure routes, remains a significant concern. Understanding the mechanisms underlying OP toxicity is crucial for developing safer alternatives and effective mitigation strategies. The study identified specific binding affinities and modes of interaction for a set of OP compounds with HSA. In terms of advancing the field, such a study provides a computational framework for prioritizing experimental studies of OP toxicity.

In terms of advancing the field, such a study provides a computational framework for prioritizing experimental studies of OP toxicity.

Major issues

• The study limitedly focused on HSA interactions as a primary indicator of toxicity, while HSA binding is important for understanding the pharmacokinetics and distribution of OPs, their toxicity primarily stems from the inhibition of acetylcholinesterase. Therefore, solely focusing on HSA interactions provides an incomplete picture of OP toxicity. The study demonstrates that different OPs can bind to different sites on HSA. It would be beneficial to explore potential HSA binding site specificity among the chosen OPs to broaden the study's scopeList significant concerns about the research, if there are any.

Minor issues

• The study involved limited scope of DFT calculations but exploring other relevant molecular descriptors, such as electrostatic potential, polarizability, and chemical reactivity parameters could enrich the analysis and provide a more comprehensive understanding of organophosphate toxicity.

Competing interests

The author declares that they have no competing interests.