Main Group Chemistry最新文献_第3页

Free energy calculations reveal the interaction and stability of ligands in the vicinity of B-DNA dodecamer 自由能计算揭示了B-DNA十二聚体附近配体的相互作用和稳定性

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-04-25 DOI: 10.3233/mgc-230031

Anwesh Pandey, Anupriya Adhikari

{"title":"Free energy calculations reveal the interaction and stability of ligands in the vicinity of B-DNA dodecamer","authors":"Anwesh Pandey, Anupriya Adhikari","doi":"10.3233/mgc-230031","DOIUrl":"https://doi.org/10.3233/mgc-230031","url":null,"abstract":"The double stranded Deoxyribonucleic acid (DNA) is stated as one of the idyllic targets for cancer and other various diseases. The in-depth investigation of DNA-drug interaction plays a crucial role for the recognition of drug mechanism action as well as in advance scheming of more proficient drugs with minor aftermath. Imidazoles and molecules possessing them are well known for their antimicrobial action and also possess different therapeutic properties. With the intention to improve a computational protocol towards the development of novel improvised antimicrobial agent, di-cationic molecules. Primarily, four diarylfuran derivatives having varied substituted groups have been proposed, analysed and compared for antimicrobial potential by studying their binding strength and steady complex formation with DNA. Molecular docking analysis was used to forecast the binding mode involved for DNA-drug complex and molecular dynamics was employed for studying the kinetics of interaction. The docking investigation revealed AT rich region binding for all the proposed ligands which is the preferred location for DNA minor groove binders establishing Mol-1 and Mol-3 as lead molecules. The stability of drug-DNA complexes was inferred from an analysis of the data from Molecular dynamics (MD) analysis, which showed that ligands remained coupled to the preferred binding locations of DNA without experiencing any significant changes in the minor groove.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"111 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79302795","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 and bio-activity of complex azo compounds: A review on formazans and its complexes 偶氮络合物的合成及其生物活性:甲酸甲酯及其络合物的研究进展

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-04-20 DOI: 10.3233/mgc-230014

Neetu Singh, H. S. Sohal, M. Verma, R. Sharma, Manvinder Kaur

引用次数: 0

Application of solid-phase microextraction/gas chromatography method for extraction, identification, and comparison of polycyclic aromatic hydrocarbons from industrial and traditional edible oils 固相微萃取/气相色谱法在工业和传统食用油中多环芳烃的提取、鉴定和比较中的应用

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-04-05 DOI: 10.3233/mgc-220139

Isa Fathollahy, Babak Baglari, S. Pirsa

{"title":"Application of solid-phase microextraction/gas chromatography method for extraction, identification, and comparison of polycyclic aromatic hydrocarbons from industrial and traditional edible oils","authors":"Isa Fathollahy, Babak Baglari, S. Pirsa","doi":"10.3233/mgc-220139","DOIUrl":"https://doi.org/10.3233/mgc-220139","url":null,"abstract":"Polycyclic aromatic hydrocarbons (PAHs) are a large group of cyclic aromatic hydrocarbons that have been listed as hazardous substances by the US Environmental Protection Agency and the World Health Organization. Edible oils are one of the important food sources of PAHs, which are created during the processes of drying oil seeds or refining edible oils. The aim of this research was to evaluate PAHs (Naphthalene, Fluorene, Phenanthrene, Anthracene, Fluoranthene, Pyrene, Benzo[a]pyrene, and Benz[a]anthracene) in industrially produced edible oils (sunflower, corn, canola, olive and sesame) and traditional oils (press) (yellow animal oil, olive, sesame and sunflower oil) in Iran, and these samples were randomly prepared, sampled and analyzed from the stores of West Azarbaijan province (Urmia, Iran). PAHs were extracted from oily samples by solid phase microextraction method and analyzed by Gas Chromatography-FID. The highest concentration of PAHs (μg/L) were related to different oils as the follow: naphthalene (4.61 in animal yellow oil), Fluorene (0.75 in canola), Phenanthrene (0.21 in canola), Anthracene (0.01 in animal yellow oil), Fluoranthene (2.53 in canola), pyrene (2.67 in canola), Benz[a]anthracene (0.44 in corn) and Benzo[a]pyrene (0.45 in canola). The concentration of Benzo[a]pyrene was compared with the European Union (EU) limit value (μ>2) using one-sample t-test. In industrial canola oil, with an average concentration of 2.593μg/kg, Benzo[a]pyrene was higher than the European Union standard of 2μg/kg. Some of the studied aromatic hydrocarbons could not be detected in some oils.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"131 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89018214","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

Photocatalytic turnover number & turnover frequency of 4-HNB under solar light by ‘1’ photocatalyst with & without reducer 有还原剂和不带还原剂的“1”光催化剂在太阳光下对4-HNB的光催化转化率和转化率频率

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-03-10 DOI: 10.3233/mgc-220138

Satyam Singh, R. Yadav, P. Pande, T. W. Kim, Ashutosh Kumar Singh, Chandani Singh, Jin‐Ook Baeg

引用次数: 0

Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights 光电应用中掺铁铌酸锂性质的应变可调性:理论见解

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-03-07 DOI: 10.3233/mgc-220062

Ashish Raturi, P. Mittal, S. Choudhary

{"title":"Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights","authors":"Ashish Raturi, P. Mittal, S. Choudhary","doi":"10.3233/mgc-220062","DOIUrl":"https://doi.org/10.3233/mgc-220062","url":null,"abstract":"This work elucidates the impact of strain on the optical and electronic properties of Fe-doped lithium niobate using density functional theory. The Fe-doped lithium niobate is applied with the tensile and compressive strain (10% and 20%) and optical properties are analyzed. Lithium niobate, a large bandgap material (bandgap 3.56 eV), has absorption limited to the UV region of the optical spectrum only. For the Fe-doped lithium niobate, the bandgap is 1.38 eV, with low absorption in the visible region. The computed results show that the tensile and compressive strains have significantly narrowed down the bandgap of Fe-doped lithium niobate in compression to the unstrained structures. The decrease in the bandgap is largest for the tensile strain of 20% among all the applied strains. Further, visible light absorption is also improved due to the application of strain. The improvement in visible light absorption is highest for the tensile strain of 20% with absorption completely shifted in the desired visible region. The improved visible absorption due to the applied strain makes Fe-doped lithium niobate a potential candidate for optoelectronics and solar applications.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"361 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77430523","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

Silylation of thymol extracted from Thymus migricus essential oil, improvement of lipophilicity properties, and investigation of its pharmacological properties 麝香精油中百里酚的硅基化、亲脂性的改善及其药理学性质的研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-02-24 DOI: 10.3233/mgc-230005

E. Rezaii, Leila Nazmi Miardan, M. Mahkam, M. Rezaii

引用次数: 0

Investigation of the effect of dye sensitized solar cell efficiency of donor and anchor groups in phthalocyanine compounds 酞菁化合物中给基和锚基对染料敏化太阳能电池效率影响的研究

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-02-14 DOI: 10.3233/mgc-220129

B. Karadoğan, I. Erden

{"title":"Investigation of the effect of dye sensitized solar cell efficiency of donor and anchor groups in phthalocyanine compounds","authors":"B. Karadoğan, I. Erden","doi":"10.3233/mgc-220129","DOIUrl":"https://doi.org/10.3233/mgc-220129","url":null,"abstract":" In order to obtain higher power conversion performance in dye-sensitized solar cells, phthalocyanine compounds (ZnPc-1 and ZnPc-2) containing electron donor methoxy groups and aldehyde groups as anchors were synthesized in this study. The photovoltaic and electrochemical properties of these compounds were studied and their applicability as photosensitizers in DSSCs was investigated. The photovoltaic cell efficiencies (PCE) of the devices were in the range of 0.43–0.76 % under simulated AM 1.5 solar irradiation of 100 mW/cm2. Considering the photovoltaic performance of the produced DSSC devices, the anchor group and the chelate effect, it was observed that the efficiency increased, respectively, ZnPc-1 < ZnPc-2. The highest PCE value of 0.76 % was obtained with asymmetric ZnPc-2 based DSSC under. It has been explained that methoxy groups are electron donors and contribute to intramolecular electron mobility and that better electron transfer with single aldehyde anchor increases cell efficiency. In addition, the increase in the number of methoxy groups with known donor properties on the molecule also contributed to the increase in cell efficiency by increasing electron transfer. All compounds synthesized were characterized using FTIR, UV-vis and MS spectroscopic data.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"51 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82291294","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

Green synthesis of 2,4-dinitro-substituted bischalcones using bifunctional magnetic nanocatalyst 利用双功能磁性纳米催化剂绿色合成2,4-二硝基取代双查尔酮

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-02-14 DOI: 10.3233/mgc-220085

A. Doroudi, Raziye Saeidi Rashk Oliaei, L. Khorsandi, M. T. Tahmasebi Birgani, Amanollah Zarei Ahmady

{"title":"Green synthesis of 2,4-dinitro-substituted bischalcones using bifunctional magnetic nanocatalyst","authors":"A. Doroudi, Raziye Saeidi Rashk Oliaei, L. Khorsandi, M. T. Tahmasebi Birgani, Amanollah Zarei Ahmady","doi":"10.3233/mgc-220085","DOIUrl":"https://doi.org/10.3233/mgc-220085","url":null,"abstract":"Flavonoids have many biological properties, such as anticancer activity. Chalcones, one of their subunits, attribute their biological activity to their enone part. The presence of dinitrophenyl group in bischalcone because of its radiosensitivity property is important. Radiosensitivity property reduces radiation time in cancer patients and reduces damage to their healthy tissues. In this regard, 2,4-dinitrophenyl bischalcones were synthesized. The presence of 2,4-dinitrobenzaldehyde as a fixed component in synthesis pathway, leads to a reduction in yield of synthesis by common catalysts. Therefore, in this study, for bis-chalone synthesis, we used Graphene Oxide/Fe3O4/L-Proline nanocomposite as a green recoverable bifunctional organocatalyst. This catalyst was recovered simply by applying an external magnet and reused for eight runs. In this research, chalcones and asymmetric bis-chalcones have been synthesized with diverse substitutes in high yields (78–97%). Also, short reaction times (10–82 min), and simple experimental procedures with easy work-up are advantages of the introduced procedure. The synthesized compounds were characterized by melting point and analytical techniques. The chemical structures of synthesized compounds were confirmed by means of IR, 1HNMR, and 13CNMR.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"53 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80857288","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

Formulation optimization of pH-sensitive liposomes based drug delivery of Carboplatin and anti-proliferative evaluation against A549 (human lung carcinoma) cell lines 基于ph敏感脂质体的卡铂给药配方优化及对A549(人肺癌)细胞系的抗增殖评价

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-02-09 DOI: 10.3233/mgc-220078

Preeti Aneja, Prabha Negi, Shivali Aneja, Suyog Rajendra Garad, Sunil Kumar

{"title":"Formulation optimization of pH-sensitive liposomes based drug delivery of Carboplatin and anti-proliferative evaluation against A549 (human lung carcinoma) cell lines","authors":"Preeti Aneja, Prabha Negi, Shivali Aneja, Suyog Rajendra Garad, Sunil Kumar","doi":"10.3233/mgc-220078","DOIUrl":"https://doi.org/10.3233/mgc-220078","url":null,"abstract":"The developments of pH–sensitive liposomes which are stable at physiological pH i.e. (6.8–7.4) have not explored much up until now. These lipid vesicles will go through destabilization and attain fusogenic properties in acidic conditions leading to liberation of aqueous contents. Carboplatin, included in the family of alkylating agent was found to exhibit adverse effects like myelo suppression, ion thrombocytopenia and leucopenia. Therefore, in order to circumvent these effects, carboplatin pH-sensitive liposomes for specific delivery is the ideal criteria and it poses a great challenge since the water-soluble drugs exhibited very low entrapment efficiency. The essential portion of study was evaluated using the Design Expert software 8. The pH-sensitive liposomes were optimized using Central composite design and one factor Response surface model design method and were prepared by film hydration method. Two formulation variables like drug: lipid ratio (X1) and volume of hydration media (X2) used to vary at three different levels and the other three variables viz. temperature, speed of rotation and vacuum applied were kept constant. The Response surface and contour plots were figured to elicit the effects of interaction of variables on the overall entrapment efficiency. pH-sensitive liposomes of carboplatin have been regarded as a promising delivery systematic approach in order to target tumor tissue as evaluated by the pre-clinical studies in both in vitro and ex-vivo conditions.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"57 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84430184","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

Determination of comprehension levels of prospective chemistry teachers related to covalent bonding by using concept cartoons strategy 运用概念卡通策略测定准化学教师对共价键的理解水平

IF 1.5 4区化学

Main Group Chemistry Pub Date : 2023-01-28 DOI: 10.3233/mgc-220140

Şenol Şen, Senar Temel, Ö. Özcan

引用次数: 0