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991.
Abhijit Dutta Amit Kumar Pradhan Fei Qi Paritosh Mondal 《Monatshefte für Chemie / Chemical Monthly》2020,151(2):159-171
Quantum chemical study has been performed on finite-sized bi-metallic Rh3M alloys, M = Ag, Ir, Pd, Pt, Au, derived from magic cluster, Rh4. Bond length of C–O and N–O are noticed to be elongated in the presence of rhodium alloy clusters. CO2 and NO2 gases are found to be highly adsorbed on Rh3M clusters, which is confirmed by stretching frequency of C–O and N–O. DFT evaluated dipole moment and electronic charge redistribution suggests the sensing capability of CO2 and NO2 gases by Rh3M clusters which is further confirmed by the calculated HOMO–LUMO gap. Mixed rhodium alloy clusters supported on single-wall carbon nanotube (SWCNT) exhibits much higher ability to sense CO2 and NO2. On the other hand, SWCNT@Rh3M shows higher catalytic activity for the activation of CO2 and NO2 in comparison to bare Rh3M because of the higher electronic charge redistribution in the case of SWCNT@Rh3M. In case of SWCNT-supported gas adsorbed clusters, p electrons play a major role in bonding. 相似文献
992.
Laxmi Banjare Sant Kumar Verma Akhlesh Kumar Jain Suresh Thareja 《Journal of heterocyclic chemistry》2020,57(9):3483-3492
Aromatase is a crucial enzyme for the catalysis of aromatization reaction at the last and rate-limiting step involved in the conversion of androgenic substrates to an estrogenic substrate. A hormone-dependent breast cancer in postmenopausal woman can be cured by inhibition of estrogen biosynthesis by the help of aromatase inhibitors (AIs). The mode of interactions of flavonones with the active site of aromatase has been studied in search of potent and selective AIs as a substitute of the natural steroidal ligand. Structure-based computational approach namely, molecular docking simulations were performed to investigate the structural features of the docked complex of aromatase and flavonoid ligands. A nonsteroidal flavonoid pharmacophore showing electrostatic and steric features for selective binding within the main pocket of the catalytic active site of aromatase has been identified as an outcome of the study. The binding affinity of quercetin and isoflavone were predicted within aromatase. Isoflavone was used as a negative control to compare its binding affinities with the selected dataset. The predicted binding affinity of negative control isoflavone was in accordance with its in vitro AI efficacy. Isoflavone showed poor binding affinity and ranked last in terms of MolDock score (−86.309 kcal/molÅ) compared to dataset molecules. The generated pharmacophoric information will be helpful for the synthetic chemist to design and synthesize selective AIs with comparable binding affinity to the natural steroidal ligand. 相似文献
993.
Dr. Rakesh Chilivery Dr. Gousia Begum Vahinipathi Chaitanya Dr. Rohit Kumar Rana 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(21):8237-8242
A bio-inspired method is used to render controlled wrinkling surface patterns on supramolecular architectures assembled from polyoxometalate (POM) clusters. It involves a polyamine-multivalent anion interaction generating positively charged coacervates, which while dictating the assembly of POM into spherical structures further facilitate an interesting surface morphogenesis with wrinkling patterns. This spontaneous surface wrinkling depends on the type of multivalent anion and the pH. As the polyamine-anion interaction becomes stronger, the wrinkles turn denser with lesser depth, which eventually undergoes post-buckling to engender a complex surface pattern. Interestingly, the order of influence exerted by different anions on the morphology follows the Hofmeister series. Moreover, the mild synthesis conditions keep the functional POM units dispersed in the sphere with a structural transformability to their lacunary form. 相似文献
994.
Hee-Jeong Cha Se-Yeun Hwang Da-Som Lee Dr. Akula Ravi Kumar Prof. Dr. Yong-Uk Kwon Moritz Voß Eva Schuiten Prof. Dr. Uwe T. Bornscheuer Prof. Dr. Frank Hollmann Prof. Dr. Deok-Kun Oh Prof. Dr. Jin-Byung Park 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(18):7090-7094
Long-chain aliphatic amines such as (S,Z)-heptadec-9-en-7-amine and 9-aminoheptadecane were synthesized from ricinoleic acid and oleic acid, respectively, by whole-cell cascade reactions using the combination of an alcohol dehydrogenase (ADH) from Micrococcus luteus, an engineered amine transaminase from Vibrio fluvialis (Vf-ATA), and a photoactivated decarboxylase from Chlorella variabilis NC64A (Cv-FAP) in a one-pot process. In addition, long chain aliphatic esters such as 10-(heptanoyloxy)dec-8-ene and octylnonanoate were prepared from ricinoleic acid and oleic acid, respectively, by using the combination of the ADH, a Baeyer–Villiger monooxygenase variant from Pseudomonas putida KT2440, and the Cv-FAP. The target compounds were produced at rates of up to 37 U g−1 dry cells with conversions up to 90 %. Therefore, this study contributes to the preparation of industrially relevant long-chain aliphatic chiral amines and esters from renewable fatty acid resources. 相似文献
995.
A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst. 相似文献
996.
Sharma Deepika Radha Anu Kumar Pretam Kumar Sandeep Jassal Amanpreet K. Lata Suman Vikas Pandey Sushil K. 《Transition Metal Chemistry》2020,45(8):531-544
Transition Metal Chemistry - Nickel(II) complexes with octahedral coordination stabilized by N-donor ligands corresponds to [{(ArO)2PS2}2Ni·L2] [Ar = 4-(C2H5)C6H4 (3), and... 相似文献
997.
Electrochemical sensors are widely used to monitor biomolecules. However, limitations in sensor geometry have restricted the scope of currently used electrochemical sensors. 3D-printing has emerged as a promising manufacturing approach, to robustly make electrochemical sensors, that can stably measure in biological environments. This review highlights the recent trends in the development of 3D-printed electrodes and biosensors for measurement of biomolecules. Novel geometries of 3D-printed electrodes have provided the means to conduct ex vivo measurement in the intestinal tract and in vivo measurements in the brain. 3D-printing is providing the ability to manufacture electrochemical sensors that can measure biomolecules in diverse areas of the body. 相似文献
998.
Dharmendra Kumar Yadav Devesh Kumar Singh Vellaichamy Ganesan 《Current Opinion in Electrochemistry》2020
To decrease the global carbon footprint concerns and to diminish the energy crisis, electrocatalytic reduction of CO2 which results in the formulation of value-added chemicals is a potential solution. In this review, single-atom catalysts (SACs) which are rapidly growing and being developed as the stimulating catalytic materials for electrocatalytic reduction of CO2 with improved selectivity, efficiency, and stability are considered. Various factors which are responsible for the efficient CO2 reduction are discussed. The pyrolytic approach for the preparation of Ni-based SACs and the maximum atom utilization efficiency for the desirable production of CO from CO2 are highlighted. 相似文献
999.
Saurav Goel Sara Hawi Gaurav Goel Vijay Kumar Thakur Anupam Agrawal Clare Hoskins Oliver Pearce Tanvir Hussain Hari M. Upadhyaya Graham Cross Asa H. Barber 《Materials Today Chemistry》2020
The world is witnessing tumultuous times as major economic powers including the US, UK, Russia, India, and most of Europe continue to be in a state of lockdown. The worst-hit sectors due to this lockdown are sales, production (manufacturing), transport (aerospace and automotive) and tourism. Lockdowns became necessary as a preventive measure to avoid the spread of the contagious and infectious “Coronavirus Disease 2019” (COVID-19). This newly identified disease is caused by a new strain of the virus being referred to as Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS CoV-2; formerly called 2019-nCoV). We review the current medical and manufacturing response to COVID-19, including advances in instrumentation, sensing, use of lasers, fumigation chambers and development of novel tools such as lab-on-the-chip using combinatorial additive and subtractive manufacturing techniques and use of molecular modelling and molecular docking in drug and vaccine discovery. We also offer perspectives on future considerations on climate change, outsourced versus indigenous manufacturing, automation, and antimicrobial resistance. Overall, this paper attempts to identify key areas where manufacturing can be employed to address societal challenges such as COVID-19. 相似文献
1000.
Bergenia (Saxifragaceae) genus is native to central Asia and encompasses 32 known species. Among these, nine are of pharmacological relevance. In the Indian system of traditional medicine (Ayurveda), “Pashanabheda” (stone breaker) is an elite drug formulation obtained from the rhizomes of B. ligulata. Bergenia species also possess several other biological activities like diuretic, antidiabetic, antitussive, insecticidal, anti-inflammatory, antipyretic, anti-bradykinin, antiviral, antibacterial, antimalarial, hepatoprotective, antiulcer, anticancer, antioxidant, antiobesity, and adaptogenic. This review provides explicit information on the traditional uses, phytochemistry, and pharmacological significance of the genus Bergenia. The extant literature concerned was systematically collected from various databases, weblinks, blogs, books, and theses to select 174 references for detailed analysis. To date, 152 chemical constituents have been identified and characterized from the genus Bergenia that belong to the chemical classes of polyphenols, phenolic-glycosides, lactones, quinones, sterols, tannins, terpenes, and others. B. crassifolia alone possesses 104 bioactive compounds. Meticulous pharmacological and phytochemical studies on Bergenia species and its conservation could yield more reliable compounds and products of pharmacological significance for better healthcare. 相似文献