Tehran University of Medical Sciences Nanomedicine Research Journal 2476-3489 2 1 2017 02 01 A theoretical investigation of the interaction of Immucillin-A with N-doped TiO2 anatase nanoparticles: Applications to nanobiosensors and nanocarriers 7 17 22964 10.22034/nmrj.2017.22964 EN Amirali Abbasi Molecular Simulation laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran Jaber Jahanbin Sardroodi Molecular Simulation laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran Journal Article 2016 09 05 <strong>Objective(s):</strong> Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing more stable configurations. <br /><strong>Methods:</strong> The structural properties including bond lengths, adsorption energies and bond angles were analysed. The electronic structure of the adsorption system were investigated in view of the density of states, molecular orbitals and Mulliken charge analysis.<br /><strong>Results:</strong> The results show that, the interaction of IMMUCILLIN-A drug with N-doped TiO2 nanoparticles is more energetically favorable than the interaction with the pristine ones, suggesting that the N-doped nanoparticles can react with IMMUCILLIN-A drug more efficiently. The Mulliken charge analysis also suggests a charge transfer from IMMUCILLIN-A m<span id="transmark" style="display: none; width: 0px; height: 0px;"></span>olecule to the TiO2 nanoparticle.<br /><strong>Conclusions:</strong> Based on obtained results, it can be concluded that the N-doped TiO2 nanoparticle could be utilized as an efficient candidate for application as highly sensitive nanobiosensors and efficient nanocarriers for IMMUCILLIN-A drugs. https://www.nanomedicine-rj.com/article_22964_5e3873608c09c533cf44270bae01c6fe.pdf