Understanding the adsorption performance of hetero-nanocages (C-BN, C-AlN, and BN-AlN) towards hydroxyurea anticancer drug: a comprehensive study using DFT.

Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread to neighboring cells. Recently, nanotechnology has been used to control the growth of cancer, in which anticancer drugs are delivered to cancerous cells nanoparticles without damaging healthy tissues. In this study, DFT investigations were carried out to examine the adsorption behavior of C, BN, and AlN nanocages as well as their heterostructures C-BN, C-AlN, and BN-AlN towards the hydroxyurea (HU) anticancer drug.

Recent advances in Zr and Hf-based MXenes and their hetero-structure as novel anode materials for Ca-ion batteries: theoretical insights from DFT approach.

Recently, MXenes have been widely investigated for use as electrodes in various ion storage batteries. In this study, ZrN, HfN and ZrHfN were explored as potential anode materials for Ca-ion batteries. AIMD simulations predict higher structural stability for our proposed MXenes at a temperature of 300 K.

Exploring the adsorption ability with sensitivity and reactivity of C-BN, C-AlN, and BN-AlN heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.

The DFT study on the adsorption behaviour of the C, BN, and AlN nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, AlN exhibited high adsorption energy ranging from -1.98 to -1.

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights.

To minimize the side effects of chemotherapeutic drugs and enhance the effectiveness of cancer treatment, it is necessary to find a suitable drug delivery carrier for anticancer drugs. Recently nanomaterials are extensively being studied as drug vehicles and transport drugs in tumor cells. Using DFT calculations, the adsorption behavior with electronic sensitivity and reactivity of pristine and doped (Al, Ga and In)-BNNS towards the nitrosourea (NU) drug has been investigated in gas as well as water media.