Interaction of hydrogen with Pd- and co-decorated C24 fullerenes: Density functional theory study

In this work, we have investigated the adsorption of a hydrogen atom and molecules on the Pd and Co-decorated C24 fullerenes by means of density functional theory. The hydrogen interaction mechanism with host cages by regarding the adsorption energy and charge density variations was studied. It is found that both Pd and Co atoms have a significant role to increase the adsorption energy as an exothermal process. This energy change is strongly dependent on the electrostatic potential variations around the Pd and Co atoms doped on the C24 fullerene. Also, the HOMO-LUMO gap (Eg) for C24 fullerene varies from 1.20 to 0.76 and 0.86 eV, after decorations of Co and Pd atoms, respectively. More consideration such as thermodynamics parameter, electronic density of states, and charge density analysis are discussed in the context. © 2017 Elsevier B.V

Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes

The present first principles study entails the adsorption behavior of N, Nʹ, Nʺ-triethylenephosphoramide (TEPA) drug over the pristine, Si- and Al-doped (5, 5) armchair single-wall carbon and boron-nitride nanotubes (SWCNTs and SWBNNTs). Density functional theory (DFT) calculations were done via the B3LYP and M06-2X methods with the standard 6-31G** basis set. The results show that the adsorption of TEPA drug molecule occurred physically on pristine CNT and BNNT and chemically on Al- and Si-doped CNTs and BNNTs. Although Si- and Al-doped CNTs and Al-doped BNNT provide stronger adsorption, the change in the energy gap of the Si-doped BNNT was more pronounced. The lipophilicity calculations indicated that the pure, Si- and Al-doped BNNTs are better candidates for increasing the efficiency of TEPA drug. It has been predicted that the Si-doped BNNT may be a promising drug delivery agent. © 2020, Springer Science+Business Media, LLC, part of Springer Nature

Investigations of adsorption behavior and anti-inflammatory activity of glycine functionalized Al12N12 and Al12ON11 fullerene-like cages

The adsorption behavior of the amino acid, glycine (Gly), via the carboxyl, hydroxyl, and amino groups onto the surfaces of Al12N12 and Al16N16 fullerene-like cages were computationally evaluated by the combination of density functional theory (DFT) and molecular docking studies. It was found that Gly can chemically bond with the Al12N12 and Al16N16 fullerene-like cages as its amino group being more favorable to interact with the aluminum atoms of the adsorbents compared to carboxyl and hydroxyl groups. Oxygen and carbon doping were reported to reduce steric hindrance for Glycine interaction at Al site of Al12ON11/Gly and Al12CN11/Gly complexes. Interaction was further enhanced by oxygen doping due to its greater electron withdrawing effect. Herein, the Al12ON11/Gly complex where two carbonyl groups of Gly are bonded to the aluminum atoms of the Al12N12 fullerene-like cage is the most stable interaction configuration showing �adsH and �adsG values of �81.74 kcal/mol and �66.21 kcal/mol, respectively. Computational studies also revealed the frequency shifts that occurred due to the interaction process. Molecular docking analysis revealed that the Al12N12/Gly (�11.7 kcal/mol) and the Al12ON11/Gly (�9.2 kcal/mol) complexes have a good binding affinity with protein tumor necrosis factor alpha (TNF-α). TNF-α was implicated as a key cytokine in various diseases, and it has been a validated therapeutic target for the treatment of rheumatoid arthritis. These results suggest that the Al12N12/Gly complex in comparison with the Al16N16/Gly, Al12ON11/Gly, and the Al12CN11/Gly complexes could be efficient inhibitors of TNF-α. © 202