Agriculture is the mainstay of most of people globally. Despite the fact that agriculture has been a traditionally food and nutrition source, people go to bed without food and suffer from malnutrition even within the same households. Similarly, hunger and hidden hunger remains a worldwide widespread challenge. In response, researchers have tried to enhance micronutrients through staple food crops biofortification. The promotion of biofortified crops and unintended narrowed food choices might have been the underlying factor for the coexisting forms of malnutrition: undernutrition, obesity and increased incidence of non-communicable diseases; a malnutrition double burden problem. Therefore, this paper provides views to rethinking critically in order to take steps towards integrating nutrition education in modern agriculture crop biofortification programs more effectively.
A drug repositioning computational approach was carried to search inhibitors for human thymidylate synthase. An ensemble-based virtual screening of FDA-approved drugs showed the drugs Imatinib, Lumacaftor and Naldemedine to be likely candidates for repurposing. The role of water in the drug-receptor interactions was revealed by the application of an extended AutoDock scoring function that included the water forcefield. The binding affinity scores when hydrated ligands were docked were improved in the drugs considered. Further binding free energy calculations based on the Molecular Mechanics Poisson-Boltzmann Surface Area method revealed that Imatinib, Lumacaftor and Naldemedine scored − 130.7 ± 28.1, − 210.6 ± 29.9 and − 238.0 ± 25.4 kJ/mol, respectively, showing good binding affinity for the candidates considered. Overall, the analysis of the molecular dynamics trajectory of the receptor-drug complexes revealed stable structures for Imatinib, Lumacaftor and Naldemedine, for the entire simulation time.
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