Main Group Chemistry最新文献_第4页

Experimental and theoretical investigation of the effect of alkali (Li, Na and K) doping on the properties of nickel oxide thin films: Comparative study 碱(Li, Na和K)掺杂对氧化镍薄膜性能影响的实验和理论研究:比较研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-23 DOI: 10.3233/mgc-220130

H. Touhami, K. Almi, S. Lakel

{"title":"Experimental and theoretical investigation of the effect of alkali (Li, Na and K) doping on the properties of nickel oxide thin films: Comparative study","authors":"H. Touhami, K. Almi, S. Lakel","doi":"10.3233/mgc-220130","DOIUrl":"https://doi.org/10.3233/mgc-220130","url":null,"abstract":"Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"22 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81347836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of cobalt aluminates by using the peel extracts of Citrus family species 利用柑橘科植物果皮提取物合成铝酸钴

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-20 DOI: 10.3233/mgc-220099

F. T. S. Dumanli, Enis Muhammet Gul, E. Derun

{"title":"Synthesis of cobalt aluminates by using the peel extracts of Citrus family species","authors":"F. T. S. Dumanli, Enis Muhammet Gul, E. Derun","doi":"10.3233/mgc-220099","DOIUrl":"https://doi.org/10.3233/mgc-220099","url":null,"abstract":"Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard, the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"93 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82774469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Preparation, physicochemical characterization, molecular docking and biological activity of a novel schiff-base and organophosphorus schiff base with some transition metal(II) ions 一种新型席夫碱及其与过渡金属(II)离子的有机磷席夫碱的制备、理化性质、分子对接及生物活性研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-11 DOI: 10.3233/mgc-220101

Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi

{"title":"Preparation, physicochemical characterization, molecular docking and biological activity of a novel schiff-base and organophosphorus schiff base with some transition metal(II) ions","authors":"Y. Jamil, F. Al-Azab, N. Al-Selwi, Thamer Alorini, Ahmed N. Al-hakimi","doi":"10.3233/mgc-220101","DOIUrl":"https://doi.org/10.3233/mgc-220101","url":null,"abstract":"The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"79 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77049121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solubility of Mercaptopurine as an anti-cancer drug in green solvents by spectral studies and DFT 巯基嘌呤作为抗癌药物在绿色溶剂中的溶解度的光谱研究和DFT

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-10 DOI: 10.3233/mgc-220087

Mahsa Mahmoudi Karamjavan, A. M. Sefidan, M. Noei

{"title":"Solubility of Mercaptopurine as an anti-cancer drug in green solvents by spectral studies and DFT","authors":"Mahsa Mahmoudi Karamjavan, A. M. Sefidan, M. Noei","doi":"10.3233/mgc-220087","DOIUrl":"https://doi.org/10.3233/mgc-220087","url":null,"abstract":"Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"7 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83631730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Identification of new dihydrophenanthrene derivatives as promising anti-SARS-CoV-2 drugs through in silico investigations 通过计算机研究鉴定新的二氢菲衍生物作为抗sars - cov -2药物的前景

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-10 DOI: 10.3233/mgc-220127

I. Yamari, Ossama Abchir, H. Nour, M. El kouali, Samir CHTITA

引用次数: 7

Amentoflavone derivatives against SARS-CoV-2 main protease (MPRO): An in silico study 阿门托黄酮衍生物抗SARS-CoV-2主蛋白酶(MPRO)的计算机实验研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-09 DOI: 10.3233/mgc-220077

Rajib Hossain, S. Mahmud, A. B. R. Khalipha, A. S. M. Saikat, Dipta Dey, R. Khan, A. Rauf, Abdur Abdul Wadood, Humaria Rafique, Sami Bawazeer, A. A. Khalil, Z. Almarhoon, Y. Mabkhot, K. Alzahrani, M. T. Islam, K. Alsharif, H. Khan

{"title":"Amentoflavone derivatives against SARS-CoV-2 main protease (MPRO): An in silico study","authors":"Rajib Hossain, S. Mahmud, A. B. R. Khalipha, A. S. M. Saikat, Dipta Dey, R. Khan, A. Rauf, Abdur Abdul Wadood, Humaria Rafique, Sami Bawazeer, A. A. Khalil, Z. Almarhoon, Y. Mabkhot, K. Alzahrani, M. T. Islam, K. Alsharif, H. Khan","doi":"10.3233/mgc-220077","DOIUrl":"https://doi.org/10.3233/mgc-220077","url":null,"abstract":" Globally, novel coronavirus (nCoV19) outbreak is a great concern to humanity owing to the unavailability of effective medication or vaccine to date. Therefore, the development of drugs having anti-COVID-19 potential is a need of time. In this milieu, in-silico studies have proven to be rapid, inexpensive and effective as compared to other experimental studies. Evidently, natural products have shown significant potential in drug development to curtail different ailments, which have opened a new horizon in the screening of anti-COVID-19 agents. In this study, in-silico analysis were performed on derivatives of amentoflavone (4′, 4′′′-Dimethylamentoflavone, 4′′′, 7-Di-O-Methylamentoflavone, 4′′′′′′-methylamentoflavone, 4′-Monomethylamentoflavone, 7,4′-Dimethylamentoflavone, 7′-O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin) and FDA approved anti-viral drug (camostatmesylate). All the derivatives of amentoflavone and FDA-approved anti-viral drugs were docked against SARS-CoV2 main protease (MPRO). The ten derivatives of amentoflavone showed strong interactions with the MPRO protein. In all cases, derivatives of amentoflavone showed good interaction with the targeted protein and better binding/docking score (–9.0351, –8.8566, –8.8509, –8.7746, –8.6192, –8.2537, –8.0876, –7.9501, –7.6429, and –7.6248 respectively) than FDA approved anti-viral drug. Therefore, derivatives of amentoflavone may be potent leads in drug discovery to combat HCoVs, such as SARS-CoV2. Moreover, to support the outcomes of this study further in-vivo investigations are required.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"34 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84677829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solar-light-induced green conversion of amines into imines by lemon derived heteroatoms-doped GQDs as a green photocatalyst 柠檬衍生杂原子掺杂GQDs作为绿色光催化剂在日光诱导下将胺转化为亚胺

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-12-23 DOI: 10.3233/mgc-220094

Satyam Singh, R. Yadav, T. W. Kim, P. Pande, Surabhi Chaubey, Ashutosh Kumar Singh

引用次数: 1

The instability of coordinated As(III) thiolates, As(SPh)3 and R-As(SPh)2 (R = Me, 2-nitrophenyl), to heavy metal cations 配位As(III)硫代酸As(SPh)3和R-As(SPh)2 (R = Me, 2-硝基苯基)对重金属阳离子的不稳定性

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2022-12-08 DOI: 10.3233/mgc-220123

P. V. Ioannou, Christina Stamou

引用次数: 0

Novel schiff base as Fe3+ sensor as well as an antioxidant and its theoretical studies 新型希夫碱作为Fe3+传感器和抗氧化剂及其理论研究