Physical Chemistry Research最新文献

Graphene Oxide/Activated Clay/Gelatin Composites: Synthesis, Characterization and Properties 氧化石墨烯/活性粘土/明胶复合材料的合成、表征与性能

IF 1.2

Physical Chemistry Research Pub Date : 2022-03-01 DOI: 10.22036/PCR.2021.290926.1925

Sanaa Merad Boudia, K. I. Benabadji, B. Bouras

{"title":"Graphene Oxide/Activated Clay/Gelatin Composites: Synthesis, Characterization and Properties","authors":"Sanaa Merad Boudia, K. I. Benabadji, B. Bouras","doi":"10.22036/PCR.2021.290926.1925","DOIUrl":"https://doi.org/10.22036/PCR.2021.290926.1925","url":null,"abstract":"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.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42982858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quality Parameters, Empirical and Kinetic Models of Lycopene and Beta-carotene Bioformation in Tomatoes (Solanum lycopersicum) 番茄(Solanum lycopersicum)中番茄红素和β -胡萝卜素生物形成的质量参数、经验和动力学模型

IF 1.2

Physical Chemistry Research Pub Date : 2022-03-01 DOI: 10.22036/PCR.2021.283758.1916

M. Abdul-Hammed, M. Olajide, A. J. Adepoju, Ebhohimen Ehizuelen Israel, I. O. Adedotun

{"title":"Quality Parameters, Empirical and Kinetic Models of Lycopene and Beta-carotene Bioformation in Tomatoes (Solanum lycopersicum)","authors":"M. Abdul-Hammed, M. Olajide, A. J. Adepoju, Ebhohimen Ehizuelen Israel, I. O. Adedotun","doi":"10.22036/PCR.2021.283758.1916","DOIUrl":"https://doi.org/10.22036/PCR.2021.283758.1916","url":null,"abstract":"This study modelled a kinetic for estimating geranyl geranyl pyrophosphate (GGPP) concentration in the carotenoid pathway in tomatoes (Solanum lycopersicon). Kinetics of bioformation of carotenoids in tomatoes of different cultivars (Cherry-Nasmata, VAR-10 and 4-lobes) at different ripening stages and conditions served as a model system in estimating the GGPP concentration in the kinetic model. Physicochemical parameters, lycopene and beta-carotene contents were assessed and compared under the two ripening conditions using standard laboratory procedures. The solid contents in the three cultivars of tomato range from 5.61% to 6.85% and 5.83% to 7.16% at field and ambient temperature ripening, respectively, the pH values were all in the acidic region. Highest lycopene and beta-carotene concentrations were observed in 4-lobes cultivar at field ripening. The obtained data subjected to empirical and kinetic modeling favoured the exponential models as a first order kinetics for both lycopene and beta-carotene bioformation in Cherry-Nasmata and 4-lobes cultivars. This suggests that beta-carotene bioformation is dependent on the pathway of lycopene in the tomato cultivars under study. The quality parameters of the tomato cultivars showed that ripening conditions have influence on their quality contents and the GGPP concentrations of some of the tomatoes were successfully estimated using the kinetic model.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41396149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study 极性对有机溶剂-水体系相互作用能及供体-受体配合物形成的影响:量子力学MP4研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-03-01 DOI: 10.22036/PCR.2021.299536.1951

M. J. Bezbaruah, Ibrahim Ali, Benzir Ahmed, Pratyashee Barukial, Bipul Bezbaruah

{"title":"Effect of Polarity on the Interaction Energies of some Organic Solvent (OS)-Water System and Formation of Donor-acceptor Complex: Quantum Mechanical MP4 Study","authors":"M. J. Bezbaruah, Ibrahim Ali, Benzir Ahmed, Pratyashee Barukial, Bipul Bezbaruah","doi":"10.22036/PCR.2021.299536.1951","DOIUrl":"https://doi.org/10.22036/PCR.2021.299536.1951","url":null,"abstract":"Organic solvent or molecule directly interacts with water molecule then it shows a significant change in the stability of such solvent-water system. Polar organic solvent/molecule shows strong hydrogen bonding interaction in aqueous phase whereas nonpolar solvent shows very weak interaction. In organic solvent-water complexes, solvent plays very important role in the stability of such system, sometimes the solvent will interact with water molecule as proton donor or sometimes it will interact as proton acceptor mode. In gas phase, some common organic solvents may interact with water molecule through different ways and we try to investigate the relative stability and actual mode of interaction of such organic solvent(OS)-water complexes by using computational method. Solvent polarity also plays an important role in such organic solvent (OS)-water complexes; therefore, the effect of polarity on the interacting counterpart need to study by changing the dielectric constant of the solvent system and thus it is necessary to analyze the effect of solvent on such OS-water systems. The minute details of electron transfer pathway and donor-acceptor mechanism of such OS-water complexes have been studied by calculating single point energy and Natural Bond Orbital (NBO) analysis using MP4 methods.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46551857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Docking and 2D-Structure-activity Relationship and ADMET Studies of Acetylcholinesterase Inhibitors 乙酰胆碱酯酶抑制剂对接、2d构效关系及ADMET研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.272257.1884

F. Ansari, A. Niazi, J. Ghasemi, Atisa Yazdanipour

{"title":"Docking and 2D-Structure-activity Relationship and ADMET Studies of Acetylcholinesterase Inhibitors","authors":"F. Ansari, A. Niazi, J. Ghasemi, Atisa Yazdanipour","doi":"10.22036/PCR.2021.272257.1884","DOIUrl":"https://doi.org/10.22036/PCR.2021.272257.1884","url":null,"abstract":"In this work, a quantitative structure-activity relationship (QSAR) for some tacrine derivatives inhibitors of acetylcholinesterase was modeled using ligand-receptor interconnection interaction space. The descriptors were obtained by multivariate image analysis (MIA) of each molecule. Docking studies were performed to determine the best conformers of inhibitors. In the first step, the best pose of all the ligands was selected. Afterward, an MIA-QSAR model using ligand-receptor interconnection data was developed. The pool of descriptors was compressed by principal component analysis (PCA). Variable selection was carried out by genetic algorithm (GA) followed by model building using the support vector machine (SVM) regression method. The validation of the model's predictive ability was studied by a validation set containing 11 individual compounds. The Q2, r2 and, ∆r_m^2 test prediction values for PCA-GA-SVM model were 0.62, 0.89 and 0.145, respectively. After validating the results with all statistical data, three new molecules were designed by the MIA-QSAR model. Afterward, new molecules docked in the AChE active site. Docking studies were showed the amino acids TYR70, TYR121, TYR334, TRP279, PHE288, PHE290, TRP84, TRP334, and SER286 are active amino acids in the complex. Finally, the ADMET parameters of the new compounds were calculated and were in acceptable ranges.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68049760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study 2-苯基苯并呋喃衍生物的定量构效关系及非线性光学性质:密度泛函理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.292515.1931

N. Benhalima, M. Touhami, F. Khelfaoui, Fatima Yahia Cherif, A. Chouaih

{"title":"Quantitative Structure-activity Relationship Studies and Nonlinear Optical Properties of 2-Phenylbenzofuran Derivatives: A Density Functional Theory Study","authors":"N. Benhalima, M. Touhami, F. Khelfaoui, Fatima Yahia Cherif, A. Chouaih","doi":"10.22036/PCR.2021.292515.1931","DOIUrl":"https://doi.org/10.22036/PCR.2021.292515.1931","url":null,"abstract":"Density Functional Theory calculations, in the ground state of 2-Phenylbenzofuran, were carried out using the GGA-PBE, PBV86 and meta-GGA-TPSS hybrid functionals with 6-31G (d, p) as a basis set. First, theoretical calculations were performed using these functionals to obtain the stable conformer of the molecule. In addition, Mulliken population natural population and natural bond orbital analyses were calculated. The molecular electrostatic potential, band gap energies, global, local chemical reactivity descriptors and non-linear optical (NLO) properties were studied. Additionally, the NLO properties of 2-Phenylbenzofuran and those of its derivatives were investigated by GGA-PBE/6-31G (d,p) level of theory. The first-order hyperpolarizability value of all 2-Phenylbenzofuran derivatives was found within the range extending from 4.00 × 10-30 to 43.57 × 10-30 (esu). It indicated that they possess remarkable NLO properties. In addition, a multiple linear regression procedure was used to envisage the relationships between molecular descriptors and the activity of 2-Phenylbenzofuran derivatives; the quantitative structure-activity relationship (QSAR) studies were performed on them using quantum descriptors. The QSAR was applied to determine a correlation between the various physico-chemical parameters of the studied compounds and their biological activities. The statistical quality of the QSAR models was assessed using statistical parameters, i.e. R2, R2adj and R2cv.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68050634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

In-Silico Molecular Docking, Validation, Drug-Likeness, and ADMET Studies of Antiandrogens to Use in the Fight against SARS-CoV-2 抗雄激素在抗击SARS-CoV-2中的分子对接、验证、药物相似性和ADMET研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2022.324549.2016

A. Saih, E. Imane, H. Baba, M. Bouqdayr, H. Ghazal, S. Hamdi, S. Moussamih, H. Bennani, R. Saile, A. Kettani, L. Wakrim

{"title":"In-Silico Molecular Docking, Validation, Drug-Likeness, and ADMET Studies of Antiandrogens to Use in the Fight against SARS-CoV-2","authors":"A. Saih, E. Imane, H. Baba, M. Bouqdayr, H. Ghazal, S. Hamdi, S. Moussamih, H. Bennani, R. Saile, A. Kettani, L. Wakrim","doi":"10.22036/PCR.2022.324549.2016","DOIUrl":"https://doi.org/10.22036/PCR.2022.324549.2016","url":null,"abstract":"The SARS-CoV-2 is the novel coronavirus that causes the pandemic COVID-19, which has originated in Wuhan, China, in December 2019. Early studies have generally shown that human Angiotensin-Converting Enzyme 2 (ACE2) and transmembrane protease serine 2 (TMPRSS2) are responsible for the viral entry of SARS-CoV-2 into target cells. TMPRSS2 as androgen-regulated is highly expressed in the prostate and other tissues including the lung. We investigated the interaction between the TMPRSS2 protein and selected antiandrogens, namely bicalutamide, enzalutamide, apalutamide, flutamide, nilutamide, and darolutamide using in-silico molecular docking. The results showed that apalutamide (-8.8 Kcal mol-1) and bicalutamide (-8.6 Kcal mol-1) had the highest docking score. The molecular docking process was validated by re-docking the peptide-like-inhibitor-serine protease hepsin and superimposing them onto the reference complex. Last of all, the tested compounds have been evaluated for their pharmacokinetic and drug-likeness properties and concluded that these compounds except nilutamide (mutagenic) can be granted as potential inhibitors of SARS-CoV-2. This in-silico study result encourages its use as means for drug discovery of new COVID-19 treatment. © 2023. Physical Chemistry Research. All Rights Reserved.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68050688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Effect of Temperature and Electrode Thickness on the Performance of Dye-Sensitized Solar Cells 温度和电极厚度对染料敏化太阳能电池性能的影响

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.289185.1921

A. Aboulouard

引用次数: 0

Voltammetric and Spectroscopic Studies of Memantine Hydrochloride and its Transition Metal Complexes 盐酸美金刚及其过渡金属配合物的伏安光谱研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.289298.1923

Amrita Natekar, R. Dey

引用次数: 0

Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin (s)-2-异丙基-1-(邻硝基苯基)磺酰基)叠氮吡啶与β-环糊精包合物的理论研究

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.288704.1920

N. Hadjer, Abbaz Tahar, H. Brahim, Gouasmia Abdelkrim, V. Didier

{"title":"Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin","authors":"N. Hadjer, Abbaz Tahar, H. Brahim, Gouasmia Abdelkrim, V. Didier","doi":"10.22036/PCR.2021.288704.1920","DOIUrl":"https://doi.org/10.22036/PCR.2021.288704.1920","url":null,"abstract":"The present work aims to study the theoretical chemistry applied to organic systems such as host / guest inclusion complexes. In literature different molecular modeling computation methods have been used to study the complexation of the host β-cyclodextrin molecule, with the guest (S) -2-Isopropyl-1- (o-nitrophenyl) sulfonyl) aziridine molecule, as semi-empirical PM3 and DFT (Density Functional Theory) calculations in gas and aqueous phases. The present paper focus on complexation, interaction and deformation energies determination, besides geometries, electronic structure, and chemical reactivity in order to describe the changes that AZ during encapsulation in two phases and two orientations. The results obtained with the Long-range corrected hybrid functional (WB97X-D / Base 6-31G (d))clearly indicate that the formed complex is energetically preferred in both phases, and the inclusion complex in the orientation A is more favorable than in the orientation B and shows good compatibility with the experimental results. NBO and NCI analysis were performed on the β - CD / AZ complex to understand the different interactions. The 1H nuclear magnetic resonance (NMR) of the complex was studied using the Gauge-Including Atomic Orbital (GIAO).","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68049791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

On the Effect of the Hard-sphere Term on the Statistical Associating Fluid Theory Equation of State 硬球项对统计关联流体理论状态方程的影响

IF 1.2

Physical Chemistry Research Pub Date : 2022-01-01 DOI: 10.22036/PCR.2021.291384.1928

Arash Pakravesh, H. Zarei

{"title":"On the Effect of the Hard-sphere Term on the Statistical Associating Fluid Theory Equation of State","authors":"Arash Pakravesh, H. Zarei","doi":"10.22036/PCR.2021.291384.1928","DOIUrl":"https://doi.org/10.22036/PCR.2021.291384.1928","url":null,"abstract":"The hard-sphere system is the reference fluid for most versions of the statistical associating fluid theory (SAFT) equation of state (EoS). In the SAFT-type equations of state, the hard-sphere equation directly affects the reference term and through the radial distribution function, indirectly affects the chain and association terms. Although there are various EoSs for describing the thermodynamic behavior of the hard-sphere fluid, the Carnahan-Starling EoS has traditionally been used to express the hard-sphere contribution in SAFT-type models. In this work, we integrated eight hard-sphere EoS in the simplified SAFT EoS and parameterized the resulting EoS with pressure-density-temperature data. Then, using modified versions of the simplified SAFT (SSAFT), we calculated the thermodynamic properties including pressure, density, temperature, saturated vapor-pressure, isochoric heat capacity, isobaric heat capacity, and speed of sound, for ethane, butane, hexane, and hexatriacontane, and compared the results. In general, the results of calculations show that although the modified Carnahan-Starling, Kolafa, and Carnahan-Starling EoSs have had the best results, considering the simplicity and straightforwardness of the Carnahan-Starling EoS, this EoS is a reasonable choice for developing SAFT-type equations of state.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68051034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0