Synthesis, Characterization, and Computational Studies of Organoselenium Compounds for Bioactivity Assessment Against Pancreatic Ductal Adenocarcinoma

Abstract In the present research article, two small organoselenium molecules, 2‐(phenylselanyl)ethanamine, L 1 H and 2‐(phenylselanyl)propanamine, L 2 H, have been synthesized via high yield synthetic route and characterized using elemental, UV–vis, FTIR, ( 1 H and 77 Se) NMR, and mass spectrometry along with computational investigation, confirming selenium integration. Density functional theory (DFT) study elucidates the optoelectronic properties and structures of L 1 H and L 2 H, providing insights into stability and reactivity of selenium bearing small organic compounds. In addition to this, molecular docking studies and pharmacokinetic profile highlights potential binding affinity with target proteins and also suggests their promising bioactivity. The interaction between the regulatory proteins involved in pancreatic ductal adenocarcinoma (PDAC) and the synthesized small molecule L 1 H and L 2 H shows the involvement of amine group and selenium atom for inhibiting the proteins to potentially stop the growth of cancer cells. The comprehensive investigation lays groundwork for further exploration of these compounds in small molecule drug development and medicinal chemistry.