Analytic and In Silico Methods to Understand the Interactions between Dinotefuran and Haemoglobin

Abstract

This work lies in the growing concern over the potential impacts of pesticides on human health and the environment. Pesticides are extensively used to protect crops and control pests, but their interaction with essential biomolecules like haemoglobin remains poorly understood. Spectrofluorometric, electrochemical, and simulations investigations have been chosen as potential methods to delve into this issue, as they offer valuable insights into the molecular‐level interactions between pesticides and haemoglobin. The research aims to address the gaps in knowledge and contribute to the development of safer and more sustainable pesticide practices. The interaction was studied by spectroscopic techniques (UV‐Visible & Fluorescence), in silico studies (molecular docking & molecular dynamics simulations) and electrochemical techniques (cyclic voltammetry and tafel). The studies showed effective binding of dinotefuran with the Hb and will cause toxicity to human. The formation of a stable molecular complex between ofloxacin and hemoglobin was shown via molecular docking and the binding energy was found to ‐5.37 kcal/mol. Further, molecular dynamics simulations provide an insight for the stability of the complex (Hb‐dinotefuran) for a span of 250 ns with a binding free energy of ‐53.627 kJ/mol. Further, cyclic voltammetry and tafel studies for the interaction of dinotefuran with Hb effectively.