Micro-analysis and environmental research and community services center, Faculty of Science, Beni-Suef university, Beni-Suef City, Egypt.
Chemistry Department, Faculty of Science, Beni-Suef University, Egypt.
J Biomol Struct Dyn. 2022 Jan;40(1):226-235. doi: 10.1080/07391102.2020.1814871. Epub 2020 Sep 1.
In this work, the ability of BN fullerene-like nanoclusters as a drug carrier for isoniazid anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and water phases are reported. The formed bonds between BN-FLN and Iso drug are studied and computed using QMAIM method. NPA is computed to obtain the total charges transferred in the B12N12-FLN-Iso drug complexes, NPA obtained values suggested that the cluster may oxidize the coordinated of Iso drug. The charge-transfer energy values are also computed and confirmed that the charges were transferred from the non-bonding lone-pair (n) of N and O atoms orbitals to the σ* orbitals of B and N atoms of BN-FLN. Also, the adsorption of Iso drug on BN nanoparticles surface (different sizes and shapes) and BN nanotubes was studied by Monte Carlo simulation. We found that increasing the BN size did not affect significantly on the adsorption energies of Iso drug for all various BN nanoparticles shapes. All adsorption energies obtained by MC calculations are negative values which revealed that the adsorption of the Iso drug molecule on BN surfaces is exothermic, spontaneous and energetically favourable. Also, the stability of BN-FLN-Iso drug complex in water explicitly was studied by MD simulations. MD simulation confirmed that iso-BN-FLN complexes are stable in the presence of water molecules. So, finally, we deduced that BN fullerene-like nanoclusters can be acted as a drug carrier for isoniazid anti-tuberculosis drug. Communicated by Ramaswamy H. Sarma.
在这项工作中，通过 DFT 方法研究了 BN 类富勒烯纳米团簇作为异烟肼抗结核药物载体的能力。报告了气相和水相中的结合能。使用 QMAIM 方法研究并计算了 BN-FLN 与异烟肼之间形成的键。计算了 NPA 以获得 B12N12-FLN-Iso 药物复合物中的总电荷转移，NPA 得到的值表明该簇可能氧化配位的 Iso 药物。还计算了电荷转移能值，并证实电荷从 N 和 O 原子的非键孤对 (n) 轨道转移到 BN-FLN 的 B 和 N 原子的 σ*轨道。此外，通过蒙特卡罗模拟研究了 Iso 药物在 BN 纳米粒子表面（不同尺寸和形状）和 BN 纳米管上的吸附。我们发现，增加 BN 的尺寸对所有各种 BN 纳米粒子形状的 Iso 药物的吸附能没有显著影响。通过 MC 计算获得的所有吸附能均为负值，表明 Iso 药物分子在 BN 表面的吸附是放热、自发和能量有利的。此外，还通过 MD 模拟研究了 BN-FLN-Iso 药物复合物在水中的稳定性。MD 模拟证实，在水分子存在的情况下，iso-BN-FLN 复合物是稳定的。因此，最后我们推断 BN 类富勒烯纳米团簇可以作为异烟肼抗结核药物的药物载体。由 Ramaswamy H. Sarma 传达。
