Potential of graphene oxide as a drug delivery system for Sumatriptan: a detailed density functional theory study.

The adsorption property of Sumatriptan drug onto graphene oxide (GO) was studied using density functional theory (DFT) calculations. All possible initial positions of drug adsorption were considered to find out which one is energetically favorable. According to the achieved findings, the stronger interactions occurred between the positively polarized parts of the Sumatriptan (i.e. hydrogen atoms of the-OH and -NH parts) and negatively polarized oxygen atoms of the GO. The presence of non-covalent interactions of GO and Sumatriptan was confirmed based on the determined geometrical parameters, electronic structure analysis results, and adsorption energies. Different parameters such as frontier molecular orbital (FMO), natural bond orbital (NBO), dipole moment, and solation energy were investigated. Global indices such as hardness, softness, chemical potential, and electrophilicity of all systems were calculated and compared. The adsorption energy values were determined within the range of -8.39 to -10.59 kcal/mol (-1.87 to -5.67 BSSE corrected) in the water solvent for different adsorption geometries. The obtained results show that GO can act as a promising carrier/sensor for Sumatriptan drug in practical application.Communicated by Ramaswamy H. Sarma.

Synthesis of Fe3O4@chitosan@ZIF-8 towards removal of malachite green from aqueous solution: Theoretical and experimental studies.

Discharges of dyes-containing wastewater from industries have created global concern. Removal of these substances from aqueous solution is very important and essential. Magnetic chitosan coated with ZIF-8 was prepared successfully and used to eliminate cationic dye malachite green in various conditions. To find the effectiveness of ZIF-8 towards malachite green removal, their surface interaction was investigated using density functional theory (DFT) calculations for the first time which the results show physisorption of malachite green on ZIF-8. The characteristics of adsorbent synthesized were evaluated using XRD, FTIR, FE-SEM, TEM and TGA analysis. In addition, the influence of different parameters on malachite green removal was investigated. The results showed that pH = 7, 40 mg of adsorbent dosage, 10 mg/L initial concentration, 40 min contact time and temperature of 25 °C were obtained as an optimum values for Fe3O4@chitosan@ZIF-8. The equilibrium data were in good agreement with the Langmuir model having maximum capacity (qm) value of 3.282 mg/g. The experimental data revealed that the adsorption process obeyed to pseudo-second order kinetic model. It was concluded that Fe3O4@chitosan@ZIF-8 can be utilized as an efficient and effective adsorbent for removal of toxic malachite green dye from aqueous solution.

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.

The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations.

In the current work, the adsorption of sulfamide drug onto the exterior surface of four fullerene-like nanocages, including Al12N12, Al12P12, B12N12, and B12P12, was studied by employing density functional theory (DFT) and the quantum theory of atom in the molecule (QTAIM) calculations. Our calculations revealed that the sulfamide drug connects to the Al, B, P, and N atoms of Al12N12, Al12P12, B12N12, and B12P12 nanocages through the oxygen and hydrogen atoms with releasing energies of -47.27, -34.59, -28.13 and -9.45 kcal/mol, respectively. Upon the sulfamide drug adsorption onto the stated nanocages, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were significantly changed, resulting in a decrease in the values of bandgap (Eg) that caused enhance in their electrical conductivity. This trend illustrated that all the stated nanocages may be potential electronic sensors as well as suitable candidates for the delivery of sulfamide drug in the biological system. Finally, The QTAIM analysis was investigated for both types of structural aspects and electronic properties (such as ρ, "∇" ^"2" ρ, G(r), V (r) and H(r)) associated with adsorption of sulfamide molecule on the stated nanocages.

DFT calculations towards the geometry optimization, electronic structure, infrared spectroscopy and UV-vis analyses of Favipiravir adsorption on the first-row transition metals doped fullerenes; a new strategy for COVID-19 therapy.

With the global epidemic of the COVID-19 virus, extensive and rapid research on drug therapy is underway around the world. In this regard, one of the most widely studied drugs is Favipiravir. Our aim in this paper is to conduct comprehensive research based on the Density Functional Theory (DFT) on the potential of metallofullerenes as suitable drug carriers. The surface interaction of Favipiravir with organometallic compound resulted by doping of the five transition metals of the first row of the periodic table (Ti, Cr, Cr, Fe, Ni, and Zn) was examined in depth to select the most suitable metallofullerenes. First, the adsorption geometries of Favipiravir drug onto each metallofullerene were deeply investigated. It was found that Cr-, Fe-, and Ni-doped fullerenes provide the excellent adsorbent property with adsorption energies of -148.2, -149.6, and -146.6 kJ/mol, respectively. The Infrared spectroscopy (IR) study was conducted to survey the stretching vibration of bonds involving in the systems, specialty the CO in the drug, CM in the metallofullerene, and MO in the metallofullerene-drug complex. Finally, the UV-vis analysis showed that the absorption spectra for the studied systems may be attributed to the transition from π-π* and/or n-π*.

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene.

1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.

Synthesis of Grafted Nanofibrillated Cellulose-Based Hydrogel and Study of Its Thermodynamic, Kinetic, and Electronic Properties.

Hydrogels were synthesized by a copolymerization reaction of nanofibrillated cellulose (CNF) with acrylic acid (AA) and acrylamide (AM) and N,N-methylene-bis-acrylamide (MBA) as a cross-linker and their absorption performance as a function of composition was determined. Hydrogels with 4% by weight CNF had swelling of about 250 g/g and with 7% CNF about 200 g/g for water. Thermodynamic and kinetic studies of the reaction pathways and the electronic properties of the cellulose and monomers were investigated through density functional theory calculations. Thermodynamic investigations revealed that the radical formation of cellulose that initiates the hydrogel process can occur through the breaking of the homolytic covalent bonds C6-OH and C3-OH. The results show that the reaction of CNF with monomers is thermodynamically favorable in the decreasing order of AM, AA, and MBA. The kinetic study also indicates that the reaction kinetics of CNF with AM is faster than with AA which is much faster than with MBA. Overall, this study has elucidated some of the key chemical characteristics that impact the derivatization of nanocellulose structures to produce advanced renewable bioproducts.