In this study, the antiproliferative activities of some chalcones and dihydro pyrazole derivatives in prostate cancer were investigated via the androgen receptor using the QSAR, machine learning, molecular docking techniques. A total of 30 dichloro substituted chalcones and dihydro pyrazole derivatives were collected from literature and optimized using Density Functional Theory. Genetic Function Approximation was employed for the model development. The model generated was thoroughly validated. Its generalizations and predictive capacities were improved with the Extreme Learning Machine algorithm. Molecular docking and drug-like screening of the compounds were carefully performed. A reduction in the negative coefficient of descriptors and an increase in the positive coefficient of the descriptors favor good bioactivities. An R2 pred value of 0.737 shows a high correlation between the experimental activities and the predicted activities. A correlation coefficient R2, 0.8305 authenticates the predictability of the model. The ELM-Sine model showed an improvement of 66.7% and 8.3% over the QSAR and ELM-Sig models respectively. Molecular docking validated the chalcones and dihydropyrazole derivatives as promising anti-prostate cancer compounds, with pi-pi stacking and hydrogen bond interactions favoring their inhibition of the androgen receptor. The leads are drug-like and novel anti-prostate cancer compounds.

Strontium Tin phosphate SrSn(PO4)2 nanopowder was prepared by simple Solid State Reaction method (SSR). Structural and morphological investigations of the synthesized nanopowder were characterized by Powdered X-ray diffraction study (P-XRD), Fourier transform infrared (FT-IR) Spectroscopy, Field Emission Scanning Electron Microscopy (FE-SEM) and Energy Dispersive X-ray Spectroscopy Analysis (EDS). The average crystallite size estimated from P-XRD study was around 17 nm. W-H plot method was also agreed the size of the crystallite of the prepared sample in nanoscale. FE-SEM images show agglomerates of non-uniform biscuit like nano flakes structure. Various functional groups of prepared sample exhibited phosphate related bands are confirmed by FT-IR study.

Notable antimicrobial functionality were found with different sugar esters which were also reported to inhibit the multidrug resistant pathogens along with promising antimicrobial efficacy, and drug-likeness properties. Recent black fungus outbreak, especially in India, along with COVID-19 surmounted the death toll and worsened the conditions severely due to lack of appropriate drugs. Hence, several glucofuranose type esters 4-8 were screened against black fungus related protein (2WTP). These molecules, optimized by DFT, showed good chemical and biological reactivity values especially with pathogens along with satisfactory ADMET profiles. With the good in vitro antifungal activities these compounds were subjected for molecular docking against protein of mucormycosis’s pathogens, known as black fungus, followed by calculation of inhibition constant, binding energy, and molecular dynamics of the protein–ligand complex. Also, logpIC50 or pIC50 was calculated regarding the data for QSAR study. The molecular docking showed that 5-8 had good binding affinity (>-6.50 kcal/mol) while 7 (-8.00 kcal/mol) and 8 (-8.20 kcal/mol) possessed excellent binding affinity. The inhibition constant and binding energy of the compounds were found very lower among others with stable complexes in 5000 ns in molecular dynamics. Considering all the results, sugar ester 7 and 8 are found to have promising drug properties.

In the present paper, the complexation of Ectoine drug with pristine PAMAM and Histidine modified PAMAM dendrimers was investigated by density functional theory. The bond between Ectoine and PAMAM dendrimers was established via a cross-linking agent, EDC/NHS, which is associated with the formation of amides bond between the two species. The results of the modeling were obtained by B3LYP/6-311G approuch for all form of the PAMAM–drug complexes. Due to the results, the complex of ectoine –histidine modified PAMAM dendrimer turns to absorb more electron than ectoine –PAMAM dendrimer in water solvent. Furthermore, the topological analysis and the electron localization function show that the nature of bond is purely covalent and their bond order is one in both phases. DOS plots of drug –dendrimers are similar to the trends of their energy gaps in two phases. In addition, the binding energy between Ectoine drug and dendrimers showed that this energy decreases from gas phase to solvent phase.. The complex have displayed a meaningful improvement of elctronic and structural properties. Therefore, it represented that both PAMAM dendrimers being combined with the Ectoine drug is appropriate for use in drug delivery.

In this work, a new synthesized imidazole derivative, namely (N,N'E,N,N'E)-N,N'-(thiophene-2,5-diylbis(methanylylidene))bis(1H-benzo[d]imidazol-2-amine) which is donated as (SJ1), was tested as inhibitor in controlling the corrosion of carbon steel in 0.1 M hydrochloric acid solution by using open circuit potential (OCP), potentiodynamic polarization (PDP), at four different temperatures (293, 303, 313 and 323 K) and various of SJ1 concentrations. Furthermore, the surface morphology was investigated using both the Atomic force microscopy (AFM) and Scanning Electron Microscope (SEM), respectively. SJ1 was synthesized and characterized via using the Uv-vis, mass spectroscopy, 1H-NMR and 13C-NMR spectroscopy, and the element analysis CHN. From the experimental results shown that SJ1 can consider as an excellent corrosion inhibitor for carbon steel in acidic solution. The inhibition efficiency is increased with increasing the inhibitor concentration but is decreased with the increases of temperature, and the optimum inhibition efficiency by 5x10-4M of SJ1 is 96%. The adsorption behavior of the a new synthesized inhibitor on to the surface of the carbon steel was investigated and found is obeyed the Langmuir adsorption isotherm. DFT results were employed to study the electronic properties of SJ1.

Acetylcholinesterase is a promising therapeutic candidate for the treatment of neurodegenerative disorders, acetylcholine dysfunction and other cognitive problems. In the current study, a 3D-QSAR approach was applied to a series of benzimidazole derivatives to reveal the key influencing factors contributing to their acetylcholinesterase inhibition activity and selectivity. The developed two models, CoMFA and CoMSIA, were found to be internally validated using a training set of compounds, and both models demonstrated significant statistical reliability. Contour maps of developed models were employed to examine the main structural characteristics of inhibitors that affected their potency. It was found that electrostatic and hydrophobic interactions are significantly important for improving inhibitory activities, leading to the design of four novel acetylcholinesterase inhibitors. Among the newly designed compounds, compound A1 with the highest predicted activity was subjected to detailed molecular docking and compared to the most active compound. Further, 100 ns molecular dynamics (MD) simulation was conducted to explore the binding modes and conformational modifications throughout the interaction of compound A1 and acetylcholinesterase. The docking and MD simulation findings showed that the newly designed compound A1 remained stable within the active site of the identified acetylcholinesterase receptor, demonstrating its promise as a new potential acetylcholinesterase drug candidate.

The BET method is known to be the conventional method for surface area measurements. Surface area determination is the result of the application of the linearized form of the BET equation to determine the volume of the adsorbed gas in the monolayer. An adsorbed molecule occupies an area that is inaccessible to other molecules on the surface. Taking this into account, we have reported a correction factor k´ as the ratio of Van der Waals constant (b) and the molar volume of the liquid (ν ), which corrects the monolayer volume of the adsorbed gas obtained from the BET model. As the size of the molecule increases, the obtained correction factor will be higher.

In the oil refinery, the large amount of the output of fluid catalytic cracking units is the light cycle oil. The light cycle oil usually contains high percentage levels of sulfur compounds such as thiophene and dibenzothiophene. In this work, sulfur removal was made with catalytic oxidative desulfurization. The effect of oxidant, catalyst content, time and temperature of the oxidative desulfurization process was studied. Before evaluation these parameters, the mesoporous 5%Ni10%Mo/γ-Al2O3 catalyst was prepared by incipient wetness impregnation method. The prepared catalysts were characterized by X-Ray Diffraction, N2adsorption/desorption, Inductively Coupled Plasma Mass Spectrometry, Scanning Electron Microscopy and NH3-Temperature Programmed Desorption. The catalytic activity was measured with catalytic oxidative desulfurization setup and light cycle oil was as feed with 13000 ppm total sulfur. In order to reach the optimum conditions of the oxidative desulfurization process, different amount of oxidant, catalyst, time and temperature in oxidative desulfurization process were investigated. The optimum condition of the oxidative desulfurization process was 1g 5%Ni10%Mo/γ-Al2O3 catalyst, 1mL H2O2 as an oxidant, 30 ℃ and 120 min. At this optimum condition the total sulfur of light cycle oil reached from 13000 to 623 ppm.

In this work, graphene oxide/activated clay/Gelatin (GO/AC/G) composite blends were prepared by a simple solution mixing method. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy were investigated to study the novelty in the structural characterization of the samples. The thermal stability was pursued by thermogravimetric analysis (TGA).The obtained results showed a homogeneous mixture was able to be formed between AC, GO, and G. XRD indicated a successful intercalated structure was created in the composites. The disappearance of montmorillonite and GO peaks at 2 = 8.1° and at 2 =13.5° respectively was observed, indicating the homogenous distribution of GO sheets onto activated clay structure. The interlayer spacing increased from 19.4 to 23.5 A due to the insertion of gelatin molecules into the sheets of clay.The IR spectrum of (GO/AC/G) composite revealed the presence of C-O-C bonds, C=C bending, C-OH vibration, and C=O bending. These results suggested that GO had been composited with AC structure. Further, an intense band of N-H at 3419 cm-1 of gelatin was ameliorated through combination with absorption bonds of O-H, indicating the interaction of gelatin with the clay.A comparison of the thermograms of GO/AC and GO/AC/G showed that the thermal stability had been improved.