Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

Abstract

Owing to the vast range of exciting ideas and chances for the diagnosis and treatment of diabetes, the number of people with the disease has increased significantly in both developed and developing nations, with the greatest burden typically falling on indigenous people and socially disadvantaged groups. Nanostructures, however, have drawn a lot of interest because of their capacity to specifically target diabetes cells without damaging healthy cells. Herein, the potential of fullerene (C60) surface doped with C59Os, C59W, and C59Pt is explored as drug delivery systems for biguanides and metformin using density functional theory (DFT) computation at the M06‐2X/Gen/LanL2DZ/6‐311++G(d,p) level of theory. Interestingly, results obtained in this investigation specify that metformin interacts with both the doped and updoped surfaces more strongly than biguanides. Fascinatingly, the energy gap obtained from frontier molecular orbital (FMO) accounted for the significant reactivity and stability strength in the following order: MET@C59W>MET@C59Pt>MET@C59Os>MET@C60, whereas BGN@C59 W>BGN@C59Pt>BGN@C59Os>BGN@C60. Substantially, hydrogen bonding was found to be crucial in the interactions between the drug molecules and all doped and undoped surfaces through non‐covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM). Also worth mentioning is the complexes′ propensity for forward electron transfer, which is aided by their severe electronegative values, thus explicating that the doped surfaces are a preferable carrier for both metformin and biguanides. Although, theoretically, it follows that doped surfaces are promising drug delivery targets most notably for metformin.

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

“…The non-covalent interaction (NCI) analysis was analyzed as a topological parameter in these studies in order to study the noncovalent and nonbonding interactions between the adsorbent surfaces and the DDVP adsorbate biomolecule 67 . NCI studies the nature of the intra and intermolecular interactions present in the interactions which could be hydrogen bonding, van der Waal (vdW) or electrostatic or ionic interactions.…”

“…Scholarly reported studies and keen literature review showed that strong adsorption energy (E ads ) exist when negative (exothermic) calculated E ads value is obtained, which means that the adsorption process is favored (chemisorption). While on the other hand, a positive Eads value suggests a weak adsorption condition which entails that the process is endothermic (physisorption) and may require catalyst activities to enhance the adsorption process 67 . The bio recognition of a substrate or absorbent material by a adsorbate biomolecule is very crucial to take into consideration in designing a sensor material.…”

Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study

“…Regarding the viability and stability of a complex, such as a biological system for carcinoid biomarkers, the release of energy indicates that adsorption is negative and exothermic, while energy adsorption indicates that adsorption is endothermic. 40 When energy is released, the heat of adsorption is negative and at the high-temperature energy difference becomes positive; 5HIAA SI@ AINNT has the highest positive E ads value of 0.043786 eV, followed by 5HIAA S@ AINNT with E ads value of 0.038165 eV. It shows a repulsion toward interacting components listed in Table 2.…”

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

“…This investigation elucidates the energy gap (E gap ) which explains the difference between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). [15][16][17][18][19][20] Herein, the complexes' HOMO-LUMO data were determined using the frontier molecular orbital analysis (FMO).…”