DFT, molecular docking, and ADMET studies for the adsorption behavior and anti-inflammatory activity of thiazole by B₁₂N₁₂ and OH-B₁₂N₁₂ nanoclusters

To assess the interaction of thiazole (TZL) with the pure and hydroxyl-functionalized boron nitride (OH-B₁₂N₁₂) nanoclusters, we used density functional theory (DFT) and molecular docking calculations. The obtained outputs revealed that the nitrogen atom of thiazole ring can be strongly bound to the electrophilic boron sites of B₁₂N₁₂ (−1.25 eV) and OH-B₁₂N₁₂ (−0.77 eV) nanoclusters through the covalent interaction compared to the sulfur atom of thiazole ring (electrostatic interaction). After thiazole adsorption, the energy gaps of B₁₂N₁₂ and OH-B₁₂N₁₂ nanoclusters change by about 32.93 % (state A) and 30.54 % (state C), indicating the electronic sensitivity of the nanoclusters to TZL molecules. The surface modification of B₁₂N₁₂ with OH group increases the value of dipole moment and decreases the adsorption energy. Out puts from molecular docking showed that the complex of state C successfully inhibited amino acid residues involved in active site proteins and may be crucial for the anti-inflammatory activity and lowering the risk of atherosclerosis plaque. In silico ADMET prediction and drug-likeness survey exhibited that most complexes revealed good drug-likeness properties and obeyed Lipinski's rule of five.