Physical Chemistry Research最新文献_第3页

Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium 钛取代CeO2的光催化和光学性能

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.270358.1878

H. Miran, Zainab N. Jaf, Imad H. Khaleel, Abdulkareem A. Alkhafaji

引用次数: 4

Viscometric Properties of Binary Mixtures of 1,4-Butanediol + Cresols at Different Temperatures 1,4-丁二醇+甲酚二元混合物在不同温度下的粘度特性

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.270810.1880

N. Kolla, SRINIVASs Jaddu, Kavitha Ch, R. Dey

引用次数: 0

Removal of Congo Red from Aqueous Solution Using Cuttlefish Bone Powder 用墨鱼骨粉去除水溶液中的刚果红

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.278943.1901

H. Yazid, Y. Achour, A. Kassimi, I. Nadir, M. E. Himri, M. R. Laamari, M. Haddad

引用次数: 4

DFT Studies on Molecular Structure, Absorption properties, NBO Analysis, and Hirshfeld Surface Analysis of Iron(III) Porphyrin Complex 铁卟啉配合物的分子结构、吸收性能、NBO分析和Hirschfeld表面分析的DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.272919.1886

Salma Dhifaoui, A. Azaid, M. Bourass, Laila Ben Haj Hassen, H. Nasri, M. Bouachrine

{"title":"DFT Studies on Molecular Structure, Absorption properties, NBO Analysis, and Hirshfeld Surface Analysis of Iron(III) Porphyrin Complex","authors":"Salma Dhifaoui, A. Azaid, M. Bourass, Laila Ben Haj Hassen, H. Nasri, M. Bouachrine","doi":"10.22036/PCR.2021.272919.1886","DOIUrl":"https://doi.org/10.22036/PCR.2021.272919.1886","url":null,"abstract":"In this work, the Density Functional Theory (DFT) calculations, the Natural Bond Orbital (NBO) analysis, and the Hirschfeld surface analysis were carried out on the bis(4-cyanopyridine) [(meso-tetrakis(4-metoxyphenylporphyrinato)] iron (III) trifluoro-methane sulfonate chlorobenzene mono-solvate complex (I). The structure of the ferric porphyrin derivative (I) was optimized by using various quantum chemical methods: HF, B3PW91, BPV86, and B3LYP with three bases set 3-21, 6-31 G (d, p), and 6-311 G (d, p). The theoretical structural parameters of (I) are very close to those obtained by X-ray molecular structure. From the optimized structure, several parameters such as the HOMO-LUMO energies, the dipole moments, the molecular electrostatic potentials, the Mulliken electronegativity, the chemical hardness, and the electronic potential were calculated and discussed. On the other hand, the absorption properties of (I) were obtained and compared with those obtained with the experimental UV-visible spectrum. The reactivity of our [FeIII (TMPP) (4-CNpy)2] + ion complex using various descriptors such as local softness, electrophilicity, electronegativity, hardness, HOMO-LUMO gap, were calculated and the Hirschfeld data of the crystal packing of (I) were discussed.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44746234","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

Quantum Mechanical Study of some Intercalating and Groove Binding Anticancer Drugs with AT and GC Base Pair of DNA Nucleobase DNA碱基的AT和GC碱基对嵌入和槽结合抗癌药物的量子力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-12-01 DOI: 10.22036/PCR.2021.282662.1909

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

{"title":"Quantum Mechanical Study of some Intercalating and Groove Binding Anticancer Drugs with AT and GC Base Pair of DNA Nucleobase","authors":"Benzir Ahmed, Bipul Bezbaruah, Ibrahim Ali, Pratyashee Barukial, M. J. Bezbaruah","doi":"10.22036/PCR.2021.282662.1909","DOIUrl":"https://doi.org/10.22036/PCR.2021.282662.1909","url":null,"abstract":"Anticancer drugs bind with DNA nucleobase pairs (AT and GC) through different binding modes such as intercalation, groove binding, covalent binding etc. Quantum mechanical DFT method is quite useful for computing the interaction energy value for anticancer drug-DNA nucleobase complexes. In our study, we have taken some of the anticancer drugs to investigate the interaction energy for drug-DNA complexes. Among the different binding modes of anticancer drugs; minor and major groove binding in DNA base pair is also an important aspect for anticancer drugs; therefore some anticancer drugs may be minor groove specific and some may be major groove specific. Since, such sequence-specific experimental studies for drug-DNA nucleobase complexes are very complicated and hence this may be investigated by using quantum mechanical theoretical studies, using M062X basis set. Our studies reveal that the stacked models of anticancer drugs-DNA nucleobase (AT and GC) complexes always show negative interaction energy values and among all such complexes the most negative interaction energy value results the most stable and favoured stacked systems. The stacking interaction energies for anticancer drugs-DNA nucleobase (AT and GC) complexes can easily be reflected in the interaction of energy plots.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49018669","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

The Influence of 6-Shogaol, a Therapeutic Agent of Zingiber Officinale, on the Interaction of Ciprofloxacin with Bovine Serum Albumin 生姜治疗药物6-Shogaol对环丙沙星与牛血清白蛋白相互作用的影响

IF 1.2

Physical Chemistry Research Pub Date : 2021-09-01 DOI: 10.22036/PCR.2021.247363.1829

Mohaddeseh Bahramian-Nasab, Fatemeh S. Mohseni‐Shahri

引用次数: 1

Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study 扶手碳纳米管(5.5)和BNNT(5.5)吸附草甘膦的比较研究:一项DFT研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-09-01 DOI: 10.22036/PCR.2021.257894.1856

Safia Bouhara, D. Hammoutène

引用次数: 0

Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors 尿苷衍生物作为严重急性呼吸系统综合征冠状病毒2型Mpro抑制剂的药代动力学和分子对接研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-09-01 DOI: 10.22036/PCR.2021.264541.1869

J. Maowa, Hosen, A. Alam, K. M. Rana, Y. Fujii, Y. Ozeki, S. Kawsar

{"title":"Pharmacokinetics and Molecular Docking Studies of Uridine Derivatives as SARS-COV-2 Mpro Inhibitors","authors":"J. Maowa, Hosen, A. Alam, K. M. Rana, Y. Fujii, Y. Ozeki, S. Kawsar","doi":"10.22036/PCR.2021.264541.1869","DOIUrl":"https://doi.org/10.22036/PCR.2021.264541.1869","url":null,"abstract":"In this investigation, we have optimized uridine and its acylated derivatives employing density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G level of theory. Charge distribution, polarizability, and thermodynamic properties such as free energy, heat capacity, and entropy of modified derivatives were explored in the subsequent analysis to evaluate how certain groups impact the drug properties. To understand the mode of binding and molecular interaction, molecular docking calculation was carried out to point out the potential inhibitors of the SARS-CoV-2 main protease (PDB: 6Y84 and 6LU7) by screening a total of fourteen derivatives which exhibited significant antibacterial and antifungal activities. It was observed that all derivatives were thermodynamically more stable and some of them were more chemically reactive than others. Most of the compounds, studied out here could bind near the crucial catalytic residues, HIS41, and CYS145 of the main protease, and the compounds were surrounded by other active site residues like GLY143, MET49, MET165, GLY143, HIS163, PRO168, GLU166, GLN189, and SER144. Finally, all the modified uridine derivatives were analyzed in silico ADMET and drug-like properties. Our patulous computational and statistical analysis showed that these selected uridine derivatives may use as potential inhibitors against the SARS-CoV-2 Mpro.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42021899","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

Molecular Dynamics Simulation of Phosphorus Trichloride (PCl3) and Phosphorus Triiodide (PI3) Liquids by Using the Force-fields Derived from a Quantum Chemical Approach 基于量子化学方法的三氯化磷(PCl3)和三碘化磷(PI3)液体的分子动力学模拟

IF 1.2

Physical Chemistry Research Pub Date : 2021-09-01 DOI: 10.22036/PCR.2021.241166.1798

Homa Moghadam, B. Ghalami-Choobar, Mojgan Shafaghat-Lonbar

引用次数: 0

Photocatalytic Degradation of Ethylbenzene in Aqueous Solutions by ZnFe2O4 Nanoparticles Supported on the Copper Slag: Optimization, Kinetics and Thermodynamics Studies 铜渣负载纳米ZnFe2O4光催化降解水中乙苯:优化、动力学和热力学研究

IF 1.2

Physical Chemistry Research Pub Date : 2021-09-01 DOI: 10.22036/PCR.2021.276552.1902

Hossein Malekhossini, K. Mahanpoor

{"title":"Photocatalytic Degradation of Ethylbenzene in Aqueous Solutions by ZnFe2O4 Nanoparticles Supported on the Copper Slag: Optimization, Kinetics and Thermodynamics Studies","authors":"Hossein Malekhossini, K. Mahanpoor","doi":"10.22036/PCR.2021.276552.1902","DOIUrl":"https://doi.org/10.22036/PCR.2021.276552.1902","url":null,"abstract":"ZnFe2O4/Copper slag (CS) which is an environmentally friendly and cost-effective catalyst was produced by co-precipitation methods and a thermal process. The synthesized catalyst was characterized by XRD, SEM, EDX and BET surface area analysis. The X-rays diffraction pattern confirmed that the crystal structure of ZnFe2O4 after stabilization on CS zeolite has not changed. The SEM images showed that, despite their varying sizes, the particles all have the same shape. Photocatalytic activity of the catalyst was tested for the degradation of ethylbenzene (EB) in water by UV + H2O2 method in the reverse-flow packed bed photo reactor. The process optimization and modeling were performed using the full factorial method. The initial concentration of EB = 30 ppm, pH = 9 and initial H2O2 concentration = 15 ppm were the best conditions. Under ideal process conditions, the removal efficiency of EB was greater than 99.5%. The validity of the Langmuir-Hinshelwood kinetics model was confirmed using EB photocatalytic degradation experimental results. The values of 〖∆H〗^⫲and 〖∆S〗^⫲ for the photocatalytic degradation of EB by ZnFe2O4/CS catalyst in the UV+H2O2 process were calculated based on the transition state theory and gave 1.67 kJ mol-1 and -263.057 J K-1 mol-1 respectively.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68049519","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