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 Research subject: Low solubility of pharmaceutical compounds leads to increasing the required drug dosage and their side effects as well as reducing their therapeutic efficiency. Producing pharmaceutical micro/nanoparticles with homogenous morphology and narrow size distribution is one of the confirmed approaches for their solubility enhancement. So, selection and designing an appropriate method for this purpose is one of the most important research fields of pharmaceutical industries. Over the past three decades, supercritical carbon dioxide (sc-CO₂) based methods as a clean and green technologies have been received much attention in various fields of pharmaceutical industries. However, in order to design and development of these methods for producing micro/nanoparticles, determination of the compounds solubility in sc-CO₂ is essential.
Research approach: In this research, well known empirical models (Adachi and Lu, Ch and Madras, Hozahzbr et al., Bian et al., Mendez-Santiago-Teja), as well as the artificial neural network model were applied for prediction the solubility of six anticancer drugs (Aprepitant, 5-Fluorouracil, Imatinib mesylate, Capecitabine, Letrozole, Docetaxel) in sc-CO₂.
 In order to evaluate the accuracy of these models, a comparison was made between the calculated solubility values and the available experimental data, based on several statistical criteria, such as the average absolute relative deviation (AARD%), adjusted correlation coefficient (R_adj) and F-value.
Main results: According to obtained results, Adachi and Lu model with AARD% value of 12.12% and R_adj value of 0.97 provided acceptable results for solubility of mentioned drugs in sc-CO₂. Also, in comparison between empirical and artificial neural network models, the latter one with AARD% value of 1.65% and R_adj value of 0.9960 was appointed as the most appropriate model for correlation of drugs solubility data.

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Nowadays, the peptides and proteins possessing anti-cancer, anti-allergic and anti-inflammatory properties are used for disease treatment. Brazzein is a sweet protein containing 54 amino acids and according to reports, it has anti-cancer properties based on sequence and structurehas sequence. In this study, the role of position 40 aspartate in the structure and function of wild brazzein protein and mutants as well as the anti-cancer properties of the peptides obtained on the TLR5 receptor were investigated. For this, several models of mutated forms were designed and constructed using Modeller.v.9.20 software. Then, the accuracy of the models and the physico-chemical properties of wild type (WT) and mutants of D40N, D40R and D40Deletion were evaluated using various bioinformatics servers and softwares including ProtParam, ProtScale, SAVES, PIC, ModEval, and PredyFlexy. For predicting anticancer properties, the sequence of WT protein and mutants was examined and compared using ACPred and iACP servers. The quality and analysis of WT protein and mutants binding as a ligand with TLR5 receptor, triggering an anti-cancer signaling pathway, were investigated through molecular docking using HADDOCK software.The results of bioinformatics parameters analysis indicated the possibility of improving the stability of brazzein structure and function, and the probability of increasing the available surface to bind to the receptor. Moreover, based on the results of molecular docking analyses, the ability binding TLR5 receptor was higher in D40R than the other proteins indicating an increased probability in anti-cancer properties of the mutant.

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Tautomers are isomers of a molecule that exist in solution or in a cell. They are interchangeable forms because chemical bonds are rearranged many times spontaneously. This is different from chirality, where molecules are mirror images (or enantiomers) of each other. DFT method was carried out to study the tautomerization of the mechanism of carmustine as an anti-cancer drug.  In the carmustine structure, two conformational tautomers were predicted and both two tautomer structures were demonstrated for considering the role of changing atoms in the conformation of carmustine.  Relative energies obtained at the B3LYP/6-311G++ (d,p) , Aug-cc-pVDZ and 6-311++g(2d,2p) basis sets. The highest occupied molecular orbital (HOMO),  The lowest unoccupied orbital (LUMO), and bandgap energy of structures were calculated. Electronics parameters were obtained. electrophilicity. Electronegativity, softness, and hardness for determining the reactivity of compounds in biological media. have been studied. According to the data, the structure of carmustine and two tautomer conformations are stable but T1 is more stable than the other one.

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Objective: Numerous researches have been conducted to comprehend the anti-cancer effects of curcumin (Cu). Although the anti-proliferative properties of Cu on cancerous cells is known, the clinical application of this gold substrate is limited. This limitation is mostly due to low solubility, inefficient bioavailability, rapid metabolism, and improper uptake. In this study, we have synthesized a novel biodegradable gemini surfactant (Gs), after which the curcumin (Cu) molecules were encapsulated within the polymer to overcome its physicochemical limitations.
Methods: We prepared Gs-Cu nanoparticles by the nanoprecipitation method. Size and polydispersity index of the nanoparticles were determined by the dynamic light scattering (DLS) technique. The release profile of Cu from the polymer matrix was studied, and the MTT assay and cellular uptake of Gs-Cu on MDA-MB-231 cells were investigated in vitro.
Results: The Gs polymer had the capability to form polymersomes in an aqueous solution; a narrow size distribution was obtained (PDI≅0.3). The encapsulation efficiency approximated 87%. We observed a sustained release profile due to incorporation of Cu into the polymer matrix. The Gs-Cu complex showed more cytotoxicity compared to free Cu because of the higher rate of cellular internalization.
Conclusions: The data indicate that Gs polymersomes can be regarded as nanocarriers for hydrophobic curcumin molecules.
 

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Microencapsulation of bioactive compounds in lipid carriers, such as liposomes, in addition to improving stability during storage by increasing bioavailability and controlled release, increases the efficiency of these compounds in vivo. The studies conducted on Padina algae show the existence of a high level of phenolic and antimicrobial compounds. Also, this alga has a significant amount of polyphenols with antioxidant and anti-AChE (acetylcholinesterase) properties, which can be used as a supplement to improve neurological disorders. Therefore, the purpose of this research was to produce and investigate the structural properties of nanoliposomes containing Padina algae extract using the heating method. The particle size of nanoliposomes produced at varying levels of lecithin and loaded extract was obtained in the range between 318 and 60 nm. The resulting values ​​for the polydispersity index and zeta potential indicate the uniformity of the produced particles along with the high electrostatic repulsion between the particles. The ability to load liposome particles at the lowest level of wall substance and the highest concentration level of the extract reached 52.8±0.3% in this research. Evaluation of the morphological characteristics of the structure using a transmission electron microscope shows the formation of uniform particles with a spherical geometry. The results of this research show the ability to produce a liposome structure containing Padina algae extract with suitable structural properties. These results can improve the prospect of possible use of this extract with a therapeutic approach.