International Journal Of Bio-Inorganic Hybrid Nanomaterials
Volume:11 Issue: 3, Autumn 2022

In this study, adsorption of procarbazine on the surface of fullerene (C20) was studied computationally. For this purpose, the structures of fullerene (C20), procarbazine and the derived products from the interaction of procarbazine with fullerene at three different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them in the temperature range of 278-314 K at 3˚ intervals. The obtained thermodynamic parameters including Gibbs free energy changes (ΔGf), and formation enthalpy alterations (ΔHf) have revealed that the adsorption of procarbazine is exothermic, spontaneous, one-sided and experimentally feasible at the both evaluated configurations. The influence of temperature on the thermodynamic factors of the desired process was also inspected and the results indicate that 298.15 K is the best temperature for the fullerene (C20) substitution on procarbazine. Some HOMO-LUMO related parameters such as energy gap, electrophilicity, chemical hardness, maximum transferred charge index (ΔNmax) and chemical potential were also calculated and discussed in details.

In this study, medium molecular weight chitosan (CTS) was grafted using a mixture of monomers, itaconic acid (IA) and methacrylamide (MAm) in the presence of the radical initiator, 4, 4-azobis-4-cyanovaleric acid (ACV) and ethylene glycol dimethacrylate (EGDMA) as crosslinker. The optimal grafted product was obtained by gravimetric method (EGDMA = 2 ml, ACV = 0.01 g, IA = 0.01g, MAm = 0.09 g, t = 45min, CTS = 0.2 g). The effective parameters on the adsorption of phenol were investigated by the copolymer and the appropriate pH was determined to be 3.0 - time 45 minutes - absorbent 0.01 g - absorbate 350 mg/L, qmax 693 mg/g. The characterization was performed by FTIR and SEM methods.

CDDS controlled drug release systems are a new tool to release drugs in the human body and have found many applications in the field of pharmaceutical science and technology. Therefore, the main goal of the present research is to use the surface thin layer attached to polyoxazoline from non-precipitating hydrogels for the release of Cefixime antibiotic. In this study, poly(2-ethyl-2-oxazoline) (PEOXA) chains containing 11 mole percent of benzophenone molecules were synthesized to form a hydrogel polymer network on the substrate. Important variables for the production of hydrogel film with high gel content and stability, such as heat treatment to remove the solvent, UV wavelength (which determines the radiation energy) and energy input dose and their effect on the gel content were investigated. The AFM morphology image showed a homogeneous polymer film with an average roughness of 30 nm. Cefixime is often taken every 12 hours, of which 6 hours are spent releasing the drug, and the next 6 hours are related to its effectiveness. Examining the in vitro release of Cefixime on the hydrogel substrate showed that the synthesized hydrogel has suitable properties for Cefixime drug release.

The structural and thermodynamic parameters for dioxaphosphinane derivatives are investigated by DFT: B3LYP methods for axial and equatorial conformations. The stabilization of energy electrons delocalization in the axial conformation is higher than that of the equatorial one, indicating that the electrons delocalization transfer occurs more in the axial conformation. Stereoelectronic interactions associated with anomeric effect (AE) and electrostatic effect on the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-sulfide (1),-dithiaphosphinane 2-sulfide (2) and -diselenaphosphinane 2-sulfide (3) were investigated using quantum mechanical methods. These compounds have been analyzed by means of DFT method and natural bond orbital (NBO) interpretation. Our results show that the AE is more considerable for the justification of the conformational preferences of compounds than the other factors.

One of the most common treatments for cancer is chemotherapy. The most important disadvantage of most drugs used in chemotherapy is the inability to effectively penetrate the tumor tissue, not reaching the effective concentration, and their unwanted side effects on healthy tissues. In recent years, Graphene Oxide has been utilized in various pharmaceutical applications since of its capacity to target particular sites. Within the present work, a modern type of Graphene Oxide was arranged and loaded with 5-fluorouracil for controlled drug conveyance applications. A novel drug conveyance framework was arranged from 5-fluorouracil and Graphene oxide [GO-5-FU], containing Graphene oxide (GO) and 5-fluorouracil (5-FU) anticancer drug for controlled release of drug. This system was synthesized by connecting GO to 5-FU through solid π–π stacking interaction. The 5-FU discharge and stacking were emphatically pH-dependent and suggest an H-bonding interaction between GO and 5-FU. The resultant GO-5-FU was characterized by Fourier transforms infrared spectroscopy (FTIR), X-ray diffraction (XRD) analysis, and, filtering electron microscopy (SEM). Other than that, swelling and in vitro drug discharge considers were also carried out at pH 1.2, 5, 7.4 and 10 at 37°C. Furthermore, the equilibrium adsorption data were analyzed by Freundlich and Langmuir models. The anticancer action of the GO-5-FU was surveyed utilizing an MTT test against MCF-7 and HepG2 cells. The come about findings that the created GO-5-FU are likely to be viable drug carriers for medicate conveyance applications.

QSAR investigations were conducted using multiple linear regression (MLR) and artificial neural network (ANN) as modeling tools, along with simulated annealing (SA), genetic algorithm (GA) and Imperialist Competitive Algorithm (ICA) optimization algorithms. In addition CORAL software was used to correlate the biological activity to the structural parameters of the drugs. Comparing the examined non-linear methods revealed that ANN-GA and MLR-ICA were the best approach. According to the results, in GA-ANN method minimum value in BLTA96 (Verhaar model of Algae based-line toxicity from MLOGP (mmol/l)/ Molecular properties) descriptor and maximum value in Mor 02u (indicates that the size of the inhibitor molecule has certain effect on the extent of the interaction between the drug and molecule) descriptor and in ICA-MLR method minimum value in atomic Sanderson electronegativities descriptors and maximum value in polarizibility, weighted by atomic masses, descriptors and in Monte Carlo method the number of Nitrogen atom, presence of double bond and cyclic ring with branching can be used for designing new drugs because reducing the half maximal inhibitory concentration (IC50) value.