The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition m
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The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal‑doped B12P12 Mahdi Rezaei‑Sameti1 · Elham Shiravand1 Received: 19 April 2019 / Revised: 16 July 2019 / Accepted: 15 November 2019 © Springer Science+Business Media, LLC, part of Springer Nature 2019
Abstract In this work, the interaction of pyrazinamide (Pyr) drug with pristine, Sc, Ti, V and Cr-doped B12P12 nanocage is investigated by using density functional theory (DFT) at the cam-B3LYP/Lanl2DZ level of theory. From optimized structure, the adsorption energy, deformation energy, thermodynamic parameters, quantum parameters, reduced density gradient (RDG), natural bond orbital (NBO) and atom in molecule (AIM) parameters are calculated at the above level of theory. The calculated results demonstrate that with doping Ti atom the adsorption and deformation energy of Pyr/BP nanocage complex increase significantly from original values. The thermodynamic parameters revealed that adsorption of Pyr on the surface of doped models of B12P12 nanocage is more favorable than the pristine model. On the other hand, the ΔΔG(sol) values of water and ethanol solvent for adsorption of Pyr drug on the surface of pristine nanocage is negative and for Sc, Ti, V, and Cr doped B12P12 nanocage models are positive. The band gap of all adsorption models are in range 0.97–2.52 eV and the electrical and optical properties of system alter significantly from pristine models. The values of ▽2ρ and H BCP for all adsorption models are positive and negative respectively, it refers to medium strength or partially covalent bond and this result is an agreement with RDG and NBO outputs. The calculated results demonstrate that the Sc, Ti, V, and Cr doped B12P12 nanocages are a good candidate for deliver Pyr drug in the biological system. Keywords B12P12 · Metal doped · Pyrazinamide · DFT · RDG · AIM
1 Introduction In recent years, with the advancement of pharmaceutical compounds and in order to anesthetize drug operations in the human body, extensive efforts have been made to increase the quality of the drug effect. With the advent of new diseases, many efforts have been made to find effective drugs to treat these diseases. One of the effective drugs that it is used to treat tuberculosis is Pyrazinamide (Rule 2004). This drug is in the antimycobacterial class of medications and a potent antiuricosuric drug and it is used in the Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10450-019-00181-8) contains supplementary material, which is available to authorized users. * Mahdi Rezaei‑Sameti [email protected]; [email protected] 1
Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer 65174, Iran
diagnosis causes of hypouricemia and hyperuricosuria (Stuart et al. 2009; Spaia et al. 2000; Ichida et al. 2004). In order to increase the efficiency of the drug in the treatment of diseases, the use of a carrier and deliver substance is important.
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