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

Abstract

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.