Nucleotide sequences of a partial cytochrome c oxidase subunit I gene were used to assess the manner in which historical processes and geomorphological effects may have influenced genetic structuring and phylogeographic patterns in Channa striata. Assaying was based on individuals from twelve populations in four river systems, which were separated into two regions, the eastern and western, of the biodiversely rich state of Perak in central Peninsular Malaysia. In 238 specimens, a total of 368-bp sequences with ten polymorphic sites and eleven unique haplotypes were detected. Data on all the twelve populations revealed incomplete divergence due to past historical coalescence and the short period of separation. Nevertheless, SAMOVA and FST revealed geographical structuring existed to a certain extent in both regions. For the eastern region, the data also showed that the upstream populations were genetically significantly different compared to the midand downstream ones. It is inferred that physical barriers and historical processes played a dominant role in structuring the genetic dispersal of the species. A further inference is that the Grik, Tanjung Rambutan and Sungkai are potential candidates for conservation and aquaculture programmes since they contained most of the total diversity in this area.

Research Article 海色リモートセンシング

The investigation of inexpensive, effective, environmentally friendly next-generation energy storage devices is an urgent task due to the discontinuities of new generation energy that hinder their further widely application. Among the multitudinous explored energy storage devices, supercapacitors have been regarded as the most potential energy storage systems thanks to their distinctive features of ultralong cycling lifespan, ultrafast charge/discharge process, and high power density compared with batteries and conventional capacitors. Nevertheless, the existing defect of low energy density has always been a bottleneck problem to their long-term development and widespread applications. Meanwhile, the electrodes are the core component in supercapacitors, determining the electrochemical performance directly. Consequently, transition metal oxides were chosen as the promoting materials to design and fabricate appropriately and rationally act as supercapacitor electrodes to harvest the outstanding electrochemical performance of both high energy and power density simultaneously. Here, we summarized the recent advances in transition metal oxides with different dimensions as electrodes for high-performance supercapacitors, including zero-dimensional nanostructures (nanospheres, nanocrystals, nanoparticles), one-dimensional nanostructures (nanorods, nanowires and nanotubes), two-dimensional nanostructures (nanoflakes, nanoplatelets), three-dimensional nanostructures (spherical structure, hollow structure, flower-like structure, honeycomb structure, mesoporous structure), and the corresponding supercapacitors electrochemical performance, expecting to make a thorough inquiry of the relationship between structure and property for highlighting the route to design and synthesis high-performance transition metal oxide-based supercapacitor electrodes.

Recent advances in transition metal oxides with different dimensions as electrodes for high-performance supercapacitors

Ever growing populations in cities are associated with a major increase in road vehicles and air pollution. The overall high levels of urban air pollution have been shown to be of a significant risk to city dwellers. However, the impacts of very high but temporally and spatially restricted pollution, and thus exposure, are still poorly understood. Conventional approaches to air quality monitoring are based on networks of static and sparse measurement stations. However, these are prohibitively expensive to capture tempo-spatial heterogeneity and identify pollution hotspots, which is required for the development of robust real-time strategies for exposure control. Current progress in developing low-cost micro-scale sensing technology is radically changing the conventional approach to allow real-time information in a capillary form. But the question remains whether there is value in the less accurate data they generate. This article illustrates the drivers behind current rises in the use of low-cost sensors for air pollution management in cities, whilst addressing the major challenges for their effective implementation.

The rise of low-cost sensing for managing air pollution in cities

A new class of compounds formed by the linkage of -C(O)-NH- with pyridine and thiazole moieties was designed, synthesized, and characterized by various spectral approaches. The newly characterized compounds were evaluated for their antimicrobial as well as anti-inflammatory properties. The in vitro anti-inflammatory activity of these compounds was evaluated by denaturation of the bovine serum albumin method and showed inhibition in the range of IC50 values-46.29-100.60 μg/mL. Among all the tested compounds, compound 5l has the highest IC50 value and compound 5g has the least IC50 value. On the other hand, antimicrobial results revealed that compound 5j showed the lowest MIC values and compound 5a has the highest MIC values. Furthermore, molecular docking of the active compounds demonstrated a better docking score and interacted well with the target protein. Physicochemical parameters of the titled compounds were found suitable in the reference range only. The in silico molecular docking study revealed their COX-inhibitory action. Compound 5j emerged as a significant bioactive molecule among the synthesized analogues.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.0c03386

Pyridine- and Thiazole-Based Hydrazides with Promising Anti-inflammatory and Antimicrobial Activities along with Their In Silico Studies.

Molecular Electrostatic Potentials

In the present work, synthesis, antibacterial, antifungal and computational study of synthesized (E)-4-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile (DHDOBN) chalcone derivative were explored. The computational study of the DHDOBN was performed using density functional theory (DFT) with B3LYP functional with 6-31G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectral investigation of the DHDOBN was reported using TD-DFT/B3LYP/6-31G(d,p) and B3LYP/6-31G(d,p) levels, respectively. The computed UV-Vis and FT-IR absorption spectral properties accord well with the outcomes of the experiments. The formation of the charge separation state as a result of the successful migration of electrons from the donor to acceptor unit through the π-bridge was confirmed by the analysis of electronic properties, including the frontier molecular orbitals (FMOs) analysis, molecular electrostatic surface potential, hole density distribution (HDD), and electron density distribution (EDD) map. HOMO and LUMO energy values were used to compute the ionisation potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential of the titled compound. The examined compound's significant DFT features were compared with those of other compounds that have been previously reported. In compound DHDOBN strong electron-withdrawing –CN group is present at the para position which causes the titled compound to be thermodynamically more reactive. The small EHOMO and ELUMO energy gap due to cyano group makes it soft and more polarizable molecule than the rest of the compared compounds. The DHDOBN compound was tested for antibacterial activity against two Gram-negative bacterial strains namely E. coli and P. Vulgaris and two Gram-positive bacterial strains namely S. aureus and B. subtilis, whereas fungal inhibitory action was tested against A. Niger and Candida albicans. The DHDOBN compound was revealed to show significant antibacterial and antifungal potential. 

Synthesis, Antibacterial, Antifungal and Computational Study of (E)-4-(3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile

Nano 5% Fe–ZnO: A highly efficient and recyclable heterogeneous solid nano catalyst for the Biginelli reaction

The (3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone (DPPPM) were synthesized by using rapid and recyclable reaction media polyethylene glycol-400 (PEG-400) and catalytic amount of acetic acid. This method gives remarkable advantages such as simple workup and a greener method by avoiding hazardous and toxic solvents. The computational calculations for title compound have been carried out by using DFT method with B3LYP hybrid functional and 6-311++G (d, p) basis set. The structural parameters like bond lengths, bond angle, and dihedral angles were obtained from the optimized molecular geometry and discussed. This structural analysis shows, the DPPPM molecule has non-planar structure and possess C1 point group symmetry. The infrared vibrational spectral bands assignments were made by correlating experimental findings with the computed data and results shows good agreement. The electronic spectral properties were explored using the time-dependent density functional theory (TD-DFT) in the gas phase and two different polarity solvents. This obtained theoretical UV-Visible absorption results are in acceptable concurrence with the UV-Visible absorption experimental results. The solvent effect on wavelength of absorption also been reported. The frontier molecular orbital, MESP and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Theses result shows molecule possesses good strength and stability.

/pdf/structural-spectroscopic-uv-vis-and-ir-electronic-and-1a9frxi15d.pdf

Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

The current examination deals with a detailed investigation on the computational study of 5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl4,5-dihydro-1H-pyrazole (CPMPP) by using density functional theory (DFT). CPMPP is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, and 13C NMR spectroscopic methods. The molecular structure, optimized geometrical parameters, and vibrational assignments have been established employing the DFT method, the B3LYP method, and the 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis and various global reactivity parameters are also discussed for the better comprehension of the chemical reactivity. Theoretical and Experimental; UV-Visible analysis is compared and a good deal of agreement is found. Experimental vibrational frequencies were compared with the theoretical IR spectrum to mark the correct vibrational assignments. Molecular electrostatic surface potential (MESP) and Mulliken atomic charges are computed at the same level of theory to locate the charge density. Absorption energies, excitation energy, oscillator strength, and transitions have been computed at TD-B3LYP/6311++G (d,p) level of theory for B3LYP/6-311++G (d,p) optimized geometry. Material Science Research India www.materialsciencejournal.org ISSN: 0973-3469, Vol.17, (Special Issue) 2020, Pg. 27-40 CONTACT Thansing B. Pawar Pawartbpawar03@gmail.com Department of Chemistry, Loknete Vyankatrao Hiray Arts, Science and Commerce College Panchavati, (Affiliated to SP Pune University) Nashik-422 003, India. © 2020 The Author(s). Published by Oriental Scientific Publishing Company This is an Open Access article licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License Doi: http://dx.doi.org/10.13005/msri.17.special-issue1.05 Article History Received: 21 June 2020 Accepted: 25 July 2020

Molecular Structure, Electronic, Chemical and Spectroscopic (UV-Visible and IR) Studies of 5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole: Combined DFT and Experimental Exploration

The present investigation describes antimicrobial, computational, study of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one (IMDHI) molecule. The spectroscopic characterization methods such 1H NMR, and 13C NMR techniques were used to confirm the structure of the (IMDHI) molecule. Antimicrobial activity of the IMDHI molecule was evaluated against two Gram-negative (E. coli & P.Vulgaris) and two Gram-positive (S. aureus & B. subtilis) bacteria whereas antifungal investigation was performed against A.Niger and C.albicans fungal species. The IMDHI molecule is found to display a strong activity against E. coli, P.Vulgaris, and, B. subtilis bacterial strains. The density functional theory (DFT) calculations were performed using the Gaussian-03 package. The B3LYP/6-31G(d,p) basis set was used for the evaluation of the molecular structure, electronic properties, and chemical reactivity properties. ionization potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential were calculated using HOMO and LUMO energy values. To investigate the electron distribution, Mulliken atomic charges and molecular electrostatic potential surfaces were discussed.

http://jaoc.samipubco.com/article_129274_60d3676729103cf31057580f108c3bd8.pdf

Anti-microbial evaluation, Experimental and Theoretical Insights into Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one

Vishnu A. Adole

Papers

Synthesis, Antibacterial, Antifungal and Computational Study of (E)-4-(3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile

Nano 5% Fe–ZnO: A highly efficient and recyclable heterogeneous solid nano catalyst for the Biginelli reaction

Structural, Spectroscopic (UV-Vis and IR), Electronic and Chemical Reactivity Studies of (3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone

Molecular Structure, Electronic, Chemical and Spectroscopic (UV-Visible and IR) Studies of 5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole: Combined DFT and Experimental Exploration

Anti-microbial evaluation, Experimental and Theoretical Insights into Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one