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Physical Chemistry Research - Volume:10 Issue: 2, Spring 2022

Physical Chemistry Research
Volume:10 Issue: 2, Spring 2022

  • تاریخ انتشار: 1400/07/13
  • تعداد عناوین: 12
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  • Mohammad Noor Ghasemi, Samira Heidari, Shiva Ramezanzadeh, GholamReza Vakili Nezhaad, Freidoon Esmaelizadeh * Pages 163-171

    In this paper, SiO2 and/or TiO2 nanoparticles (NPs) were used to enhance the performance of water injection process and so increasing oil recovery. To this end, several nano saline solutions were prepared from each of these salt compounds: NaCl or CaSO4 or MgSO4 (1000 ppm) together with different concentrations of SiO2 and/or TiO2 NPs from 0.01 to 0.07 wt.%. Interfacial tensions (IFT) between the oil collected from Sarvestan oil reservoir and the saline solutions were measured at low and intermediate pressures, i.e. 14.5, 72.5, 145, 217.5, 290, 362.5, 435, 507.5 and 1160 Psi using a homemade IFT-device. Results showed that SiO2 and/or TiO2 NPs successfully reduced the interfacial tension between the oil and the saline solutions with a maximum reduction of 63.95 % and 63.46 % for 0.05 wt.% of SiO2 in the MgSO4- H2O solution and 0.05 wt.% of TiO2 in the CaSO4- H2O solution, respectively, at the pressure of 507.5 Psi. The maximum IFT reduction of NaCl- H2O-TiO2, NaCl- H2O-SiO2, MgSO4- H2O-TiO2 and CaSO4- H2O- SiO2 solutions was found to be 58.13 %, 49.65 %, 36.18 % and 20.88 %, respectively.

    Keywords: Interfacial Tension, SiO2 nanoparticles, TiO2 nanoparticles, Enhanced oil recovery, Wettability
  • MohammadHassan Peyrovi *, Mahboubeh Abolhassanzadeh Parizi Pages 173-177

    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.

    Keywords: BET isotherm, Specific surface area, Surface area determination, Monolayer capacity, Excluded volume, Excluded area
  • Sajjad Al Najjar, Asmaa Al Baitai * Pages 179-194

    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.

    Keywords: carbon steel, Polarization method, DFT, SEM, AFM
  • Mohammad Rahman, Mohammed Matin *, Ajoy Kumer, Unesco Chakma, Md. Rahman Pages 195-209

    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.

    Keywords: Black fungus, Inhibition constant (Ki), QSAR, Molecular docking, Molecular Dynamics, Sugar esters (SEs)
  • Oluwatoba Oyeneyin *, Babatunde Obadawo, Damilohun Metibemu, Taoreed Owolabi, Adesoji Olanrewaju, Segun Orimoloye, Nureni Ipinloju, Olubosede Olusayo Pages 211-223

    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.

    Keywords: Anticancer properties, computer-aided drug design, data science, Extreme learning machine
  • Nosrat Madadi Mahani *, Fatemeh Mostaghni, Homa Shafiekhani Pages 225-236

    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.

    Keywords: Computational investigation, Drug Delivery, Cross-Linking, natural bond orbital analysis, Topological Analysis
  • Khalil El Khatabi, Reda El-Mernissi, Ilham Aanouz, Mohammed Aziz Ajana *, Tahar Lakhlifi, Md Shahinozzaman, Mohammed Bouachrine Pages 237-249

    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.

    Keywords: Molecular Modeling, Computational chemistry, Alzheimer’s disease, Acetylcholinesterase, Benzimidazole
  • Jeena John, Sudha Devi Rugmini, Balachandrn Sreedharan Nair * Pages 251-265

    Rubrocurcumin, the spiroborate complex of curcumin and oxalic acid, is classically used in the microscale estimation of boron in soil and plant samples. However, alternate methods are suggested due to its low hydrolytic stability in water-mediated conditions. On hydrolysis, the precursors for the preparation of the complex - curcumin, oxalic acid and boric acid are generated and thus can be used for curcumin release, the super antioxidant. The decomposition kinetics of rubrocurcumin and its analogues were studied in the aqueous-organic medium at different temperatures and pH by monitoring the complex absorption peaks at its wavelength maxima. The decomposition products were identified using UV-Visible and 11B NMR spectroscopy. The hydrolysis reaction was catalyzed by OH- ions and these complexes were more stable at lower pH. A plausible mechanism for the hydrolysis of rubrocurcumin is proposed.

    Keywords: curcumin, Spiroborate complex, The mechanism for the hydrolysis, Decomposition kinetics, Hydrolytic stability
  • Y Nirmal Rajeev, Venkatarao K, B.V. Naveen Kumar, L. Bhushan Kumar, Sandhya Cole * Pages 267-271

    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.

    Keywords: Solid-state reaction method, Nanopowder, Strontium tin phosphate
  • Mahesh Bedre, Vijayakumar Malashetty, Raghunandan Deshpande, Basavaraja S, Sangappa Ganiger, Arunkumar Lagashetty * Pages 273-281

    Polyaniline-(Ag-Au) alloy nanocomposites (PANI-(Ag-Au) ANC) were synthesized by an interfacial polymerization method using ammonium persulphate as oxidant at the water/chloroform interface. Ag+ & Au+ ions from the AgNO3 and HAuCl4 solutions were taken in the formation of PANI-(Ag-Au) ANC. The structural variation of incorporated silver and gold in polyaniline were confirmed by X-ray diffraction (XRD) tool. Particle size and its distribution are clearly observed from transmission electron micrograph (TEM) images. Surface morphology and bonding nature of the above prepared sample was studied by scanning electron micrograph (SEM) and infrared (FT-IR) tools respectively. Presence of Ag and Au metals in the sample is confirmed by EDX analysis. Thermal behavior of the alloy nanocomposite sample was studied by thermo gravimetric method. Adsorption behavior of the sample for heavy metal ions like Pb2+ and Hg2+ were studied and are evaluated by atomic absorption spectrometry (AAS). This result shows the considerable adsorption of heavy metal ions on the ANC.

    Keywords: Interfacial, Polyaniline, Nanocomposites, TEM, XRD, Thermogravimetric analysis
  • Abhishek Srivastava, Krishna Srivastava Pages 283-292

    A fast and reproducible method is proposed for the kinetic determination of methionine (MET). The method depends on the inhibitory property of methionine, which reduces the Hg2+ catalyzed imitation of cyanide from [Ru(CN)6]4- with pyrazine via forming a stable complex with Hg2+. Spectrophotometric measurements were carried out by recording the absorbance at 370 nm (λmax of [Ru(CN)5 Pyrazine]3- complex) at a fixed time of 12 min under the optimized reaction conditions with [Pyrazine] = 6.5 × 10-4 M, I = 0.05 M (KNO3), Temp = 45.0 ± 0.2 o C, pH = 4.00 ± 0.03, [Hg2+] = 7.5 × 10-5 M and [Ru(CN)64-] = 5.25 × 10-5 M [46]. With the proposed method, methionine can be determined quantitatively down to 2.5 × 10-6 M. This methodology can be effectively used for the rapid quantitative estimation of MET in the pharmaceutical samples with good accuracy and reproducibility.

    Keywords: Inhibitory effect, Ligand substitution reaction, Catalyst inhibitor complex, Excipients, Pharmaceutical preparations, Hexacyanoruthenate(II)
  • K. Venkatarao, G. Sreedevi, Y. Nirmal Rajeev, S. Colea Pages 293-300

    ZnS-MoS2 Nanocomposite was synthesized by a cost-effective and eco-friendly hydrothermal approach to investigate the structural and optical properties of ZnS-MoS2 nanocomposite powder comparing with the pure ZnS and MoS2. The structural, morphological and optical absorption properties of prepared powder samples were characterized by Powder X-ray diffraction (XRD), Scanning electron microscopy (SEM), Diffusion reflectance spectrophotometer (DRS), FT-IR-Fourier transform infrared spectroscopy. Powder XRD results show both cubic phase and hexagonal phase structures of ZnS and MoS2. The average crystallite size lies between 20 nm to 25 nm for hydrothermally prepared nanocomposite. The dislocation density and lattice strain were also calculated. The surface morphology of the prepared nanocomposite shows spherical hexagonal flowers with agglomerations. With coupling of ZnS-MoS2, there is a slight variation in the energy band gap that slightly shifted from 3.61 to 3.57 eV and it is found to be red-shifted. The characteristic frequencies related to ZnS-MoS2 nanocomposite and other precursors related molecules are disclosed from FT-IR spectra.

    Keywords: ZnS, MoS2, Hydrothermal method, XRD, FT-IR, DRS