Therapeutic potential of X12Y12 (X=Al, B, and Y=N, P) nanocages as effective sensors for Ala, Val, Arg, and Asp amino acids

Abstract

In view of the intensifying research to study the comparative proficiency of innocuous and bioavailable nanomaterials concordance with human systems for drug conveyance, this study was aimed to perusal the comparative efficiency of X12Y12 (X=B, Al, and Y= N, P) nanocages for the adsorption of four amino acids including alanine (Ala), valine (Val), arginine (Arg), and aspartic acid (Asp). Four different nanocages interacted with amino acids at the nitrogen (-NH2), oxygen (-CO), and oxygen (-OH) sites, ensuing in forty eight adsorbate-adsorbent complexes whose sensitivity and reactivity were examined via density functional theory (DFT) calculations at ωB97XD/6-311G+(d,p) level of theory with distinct prominence on the geometry, electronic, and topological scrutiny. The adsorption energy (Eads) for adsorbate-adsorbent complexes found to be highly exothermic and in the range of -15.02 to -58.35 kcal/mol. The consequences of thermodynamic calculations show that adsorption of considered amino acids over the surface of nanocages are thermodynamically favorable. The estimated value of energy gap (Egap) associated with X12Y12 nanocages found to be decreased after forming complex with the amino acid molecules. Therefore, these nanocages act as appropriate sensing material for the development of sensors for the determination of amino acids. To attain the insight into the interactions of amino acids with the nanocages; density of states (DOS), UV–visible spectrum and dipole moment are studied. The QTAIM examination is also accomplished to recognize the interaction in adsorbate-adsorbent complexes. Additionally, ETS-NOCV examination apprise that charge flow from amino acids to the nanocages in all the complexes. Consequently, the study demonstrated that nanocages act as perfect candidates for the adsorption of amino acids.