International Journal Of Bio-Inorganic Hybrid Nanomaterials
Volume:11 Issue: 4, Winter 2022

Considering the specific properties and applications of organic phosphorus compounds, it is important to design molecules with favorable biological potential. In this article, four compounds from the family of phosphoramides with Potential to have antiacetylcholinesterase properties were selected and after synthesis, purification and identification, they were evaluated quantitatively in terms of hydrophobicity and inhibitory power of enzyme acetylcholinesterase. Also, by using PASS software, the biological activities of each compound were investigated and in particular, the percentage of their antiacetylcholinesterase activity was extracted from the computer evaluation results. The obtained results confirm the PASS software in QSAR studies and it is possible to obtain acceptable and useful results that match what is expected in the experiment without spending time and money. The relationship between toxicity and hydrophobicity is such that with increasing logP, IC50 also increases. This relationship means that increasing the hydrophobic character leads to less toxicity of the phosphorus compound.

Multiple linear regression (MLR) as modeling tools and Imperialist Competitive Algorithm (ICA) as optimization techniques were employed to choose the best set of descriptors for linear -log(IC50) (the empirical negative logarithm half maximal inhibitory concentration) prediction of the Sulfonamide derivatives. A high predictive ability was observed for the MLR-ICA model with the best number of empires/ imperialists (nEmp=20) and (nEmp=60) with root mean sum square errors (RMSE) of 0.03375 and 0.036665 in gas phase and in solvent, respectively. The results obtained using the MLR-ICA method indicated that the activity of the derivatives of Sulfonamide depends on different parameters such as HVcpx, RDF090u, E1v, Wap, R5e, Mor15v, MPC08, RDF115p descriptors in the gas phase and including RDCHI,MATS1v, RDF115v, RDF080v, D/Dr06, piPC05,BEHp6 and G3m descriptors in the solvent phase. It was concluded that simultaneous utilization of MLR-ICA method can lead to a more comprehensive understanding of the relation between physico-chemical, structural or theoretical molecular descriptors of drugs to their biological activities and facilitate designing of new drugs.

This study is focused on the formation of hydroxyapatite (HA) nanoparticles in an inverse microemulsion processing route, in which cyclohexane is used as the organic phase, cetyltrimethylammonium bromide as surfactant phase, n-pentanol as surfactant, and a solution of Ca(NO3)2 and (NH4)2HPO4 is used as the queous phase. The influence of polyelectrolyte sodium salt of poly acrylic acid (PAA) and a reactant concentration on the final structure of HA nanoparticles were investigated. A wide variety of morphologies were encountered in synthesis which produced rod-like particles (10-15 nm in diameter and 40-50 nm in length), nanosphere particles (5-15 nm in diameter), and needle-like particles (20-30 nm in diameter and 100-200 nm in length). A great structural diversity resulted in the presence of PAA and by reactant concentration alteration. Finally, the synthesized nanoparticles were visualized by transmission electron microscopy (TEM) and identified by FT-IR and X-ray.

In this study interaction of acid red 33 Dye with (4, 4) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of semiconductors of (4, 4) armchair open-end boron nitride nanotube (BNNT) in interaction with acid red 33 Dye was studied based on the Density Functional Theory (DFT) calculations by using the B3LYP/(6-31G, 6-31G* and 6-31+G*) level of theory in gas phase and water solution. Thermodynamic functional analysis indicate that the relative energies (ΔE), free Gibbs energies (ΔG) and enthalpies (ΔH) are negative for (BNNT - acid red 33 Dye) system but the calculated entropies (ΔS) are Positive, suggesting thermodynamic favourability for covalent attachment of Dye on (4, 4) BNNT and this results confirm the structural stability of the BNNT - acid red 33 Dye in both gas and solvent phases. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods are used as a tool to determine structural characterization BNNTs during the adsorption reactions in the gas phase. In order to investigation of conductivity and electronic properties of (4, 4) open-end boron nitride nanotube (BNNT) in the reaction with acid red 33 Dye, the total electronic energy, dipole moment, orbital energies, charge density, density of state (DOS), energy bond gaps, Adsorption energies (EAd), the global index were calculated. The calculated LUMO-HOMO energy bond gap show that charge density transfer occurs within the molecules and the semi-conductivity of BNNTs could be justified.

Prostate cancer (PCa) is the second most frequently diagnosed malignancy in men worldwide. Androgens are critical for normal prostate development and function, as well as prostate cancer initiation and progression. There are various enzymes in the path of androgen biosynthesis, each of which can be a potential target for designing new therapeutic approaches. Studies have shown that the expression profile of genes involved in the biosynthesis of androgens changes in prostate cancer In this study, we investigated the expression changes of 4 genes involved in the biosynthesis of androgens at both transcription and translation levels in 80 patients with prostate adenocarcinoma, 80 adjacent healthy samples and 80 benign hyperplasia (BPH) samples by RT-qPCR and Western Blot methods, which included AR, HSD3B1, HSD3B2, SRD5A2. PCa showed a signifi cant increase in the expression of the gene AR compared with BPH and Ctrl tissues (p=0.0001), as well as signifi cant increase in the expression of the gene SRD5A2 (p=0.0038), HSD3B1 (p=0.0011) and HSD3B2 (p=0.0469) in BPH samples compared with PCa and Ctrl tissues. The results showed the presence and expression of all enzymes in all groups. But as can be seen, the expression levels of SRD5A2 and HSD3B2 proteins in the BPH group are higher than those in the Ctrl and PCa groups. The results of this study showed that there are extensive changes in the expression profile of genes involved in the biosynthesis of androgens in prostate adenocarcinoma and benign hyperplasia, these results support the claim that genes and enzymes involved in the biosynthesis of androgens can be used as diagnostic and therapeutic targets.

A novel, simple, sensitive and effective method has been developed for removal of Mo(II) on the superparamagnetic adsorbent as Fe@Mg-Al LDH adsorbent. Spectrometry was used to track the effects of Fe@Mg-Al LDH dose, pH extraction, and contact duration on Mo(II) removal from sample water. This research also looked at adsorption isotherm models for the sorption of Mo(II). The magnetic Fe@Mg-Al LDH adsorbent Mo(II) adsorption capability was 29.74 mg/g respectively. The Freundlich isotherm model fits the removal of Mo(II) utilizing magnetic Fe@Mg-Al LDH adsorbent. This approach has an outstanding linear range of 0.5-26 mg/L for Mo2+ ions. The limits of detection (LODs) for Mo2+ ions adsorption by magnetic Fe@Mg-Al LDH adsorbent were reached by utilizing a signal-to-noise ratio of 3 (LOD= 2.35 μg/L). These findings show that magnetic Fe@Mg-Al LDH adsorbent is an effective adsorbent for extracting Mo(II) from different sample waters.