Frontiers in Chemistry
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Published By Frontiers Media Sa

2296-2646

2022 ◽  
Vol 9 ◽  
Author(s):  
Zackary Falls ◽  
Jonathan Fine ◽  
Gaurav Chopra ◽  
Ram Samudrala

The human immunodeficiency virus 1 (HIV-1) protease is an important target for treating HIV infection. Our goal was to benchmark a novel molecular docking protocol and determine its effectiveness as a therapeutic repurposing tool by predicting inhibitor potency to this target. To accomplish this, we predicted the relative binding scores of various inhibitors of the protease using CANDOCK, a hierarchical fragment-based docking protocol with a knowledge-based scoring function. We first used a set of 30 HIV-1 protease complexes as an initial benchmark to optimize the parameters for CANDOCK. We then compared the results from CANDOCK to two other popular molecular docking protocols Autodock Vina and Smina. Our results showed that CANDOCK is superior to both of these protocols in terms of correlating predicted binding scores to experimental binding affinities with a Pearson coefficient of 0.62 compared to 0.48 and 0.49 for Vina and Smina, respectively. We further leveraged the Database of Useful Decoys: Enhanced (DUD-E) HIV protease set to ascertain the effectiveness of each protocol in discriminating active versus decoy ligands for proteases. CANDOCK again displayed better efficacy over the other commonly used molecular docking protocols with area under the receiver operating characteristic curve (AUROC) of 0.94 compared to 0.71 and 0.74 for Vina and Smina. These findings support the utility of CANDOCK to help discover novel therapeutics that effectively inhibit HIV-1 and possibly other retroviral proteases.


2022 ◽  
Vol 9 ◽  
Author(s):  
Ponnusamy Packialakshmi ◽  
Perumal Gobinath ◽  
Daoud Ali ◽  
Saud Alarifi ◽  
Raman Gurusamy ◽  
...  

In this work, we synthesize the sulfonated Schiff bases of the chitosan derivatives 2a-2j without the use of a catalyst in two moderately straightforward steps with good yield within a short reaction time. The morphology and chemical structure of chitosan derivatives were investigated using FT-IR, NMR (1H—13C), XRD, and SEM. Furthermore, our chitosan derivatives were tested for their anticancer activity against the MCF-7 cancer cell line, and doxorubicin was used as a standard. In addition, the normal cell lines of the breast cancer cell MCF-10A, and of the lung cell MRC-5 were tested. Compound 2 h, with a GI50 value of 0.02 µM for MCF-7, is highly active compared with the standard doxorubicin and other compounds. The synthesized compounds 2a-2j exhibit low cytotoxicity, with IC50 > 100 μg/ml, against normal cell lines MCF-10A, MRC-5. We also provide the results of an in-silico study involving the Methoxsalen protein (1Z11). Compound 2h exhibits a higher binding affinity for 1Z11 protein (−5.9 kcal/mol) and a lower binding affinity for Doxorubicin (−5.3 kcal/mol) than certain other compounds. As a result of the aforementioned findings, the use of compound 2h has an anticancer drug will be researched in the future.


2022 ◽  
Vol 9 ◽  
Author(s):  
Zirong Wang ◽  
Fanyuan Meng ◽  
Qi Feng ◽  
Shengxuan Shi ◽  
Langwen Qiu ◽  
...  

Recently, quasi-two-dimensional (Q-2D) perovskites have received much attention due to their excellent photophysical properties. Phase compositions in Q-2D perovskites have obvious effect on the device performance. Here, efficient green perovskite light-emitting diodes (PeLEDs) were fabricated by employing o-fluorophenylethylammonium bromide (o-F-PEABr) and 2-aminoethanol hydrobromide (EOABr) as the mix-interlayer ligands. Phase compositions are rationally optimized through composition and interlayer engineering. Meanwhile, non-radiative recombination is greatly suppressed by the introduction of mix-interlayer ligands. Thus, green PeLEDs with a peak photoluminescence quantum yield (PLQY) of 81.4%, a narrow full width at half maximum (FWHM) of 19 nm, a maximum current efficiency (CE) of 27.7 cd/A, and a maximum external quantum efficiency (EQE) of 10.4% were realized. The results are expected to offer a feasible method to realize high-efficiency PeLEDs.


2022 ◽  
Vol 9 ◽  
Author(s):  
Jinhua Shao ◽  
Chao Wang ◽  
Yiling Shen ◽  
Jinlei Shi ◽  
Dongqing Ding

Tea is a popular beverage all around the world. Tea composition, quality monitoring, and tea identification have all been the subject of extensive research due to concerns about the nutritional value and safety of tea intake. In the last 2 decades, research into tea employing electrochemical biosensing technologies has received a lot of interest. Despite the fact that electrochemical biosensing is not yet the most widely utilized approach for tea analysis, it has emerged as a promising technology due to its high sensitivity, speed, and low cost. Through bibliometric analysis, we give a systematic survey of the literature on electrochemical analysis of tea from 1994 to 2021 in this study. Electrochemical analysis in the study of tea can be split into three distinct stages, according to the bibliometric analysis. After chromatographic separation of materials, electrochemical techniques were initially used only as a detection tool. Many key components of tea, including as tea polyphenols, gallic acid, caffeic acid, and others, have electrochemical activity, and their electrochemical behavior is being investigated. High-performance electrochemical sensors have steadily become a hot research issue as materials science, particularly nanomaterials, and has progressed. This review not only highlights these processes, but also analyzes and contrasts the relevant literature. This evaluation also provides future views in this area based on the bibliometric findings.


2022 ◽  
Vol 9 ◽  
Author(s):  
Mingze Ma ◽  
Junjun Cao ◽  
Ashe Fang ◽  
Zhihua Xu ◽  
Tieying Zhang ◽  
...  

Nanozymes are particles with diameters in the range of 1–100 nm, which has been widely studied due to their biological enzyme-like properties and stability that natural enzymes do not have. In this study, several reducing agents with different structures (catechol (Cc), hydroquinone (Hq), resorcinol (Rs), vitamin C (Vc), pyrogallic acid (Ga), sodium citrate (Sc), sodium malate (Sm), and sodium tartrate (St)) were used to prepare colloidal gold with a negative charge and similar particle size by controlling the temperature and pH. The affinity analysis of the substrate H2O2 and TMB showed that the order of activities of colloidal gold Nanozymes prepared by different reducing agents was Cc, Hq, Rs, Vc, Ga, Sc, Sm, St. It was also found that the enzyme activity of colloidal gold reduced by benzene rings is higher than that of the colloidal gold enzyme reduced by linear chains. Finally, we discussed the activity of the colloidal gold peroxidase based on the number and position of isomers and functional groups; and demonstrated that the nanozymes activity is affected by the surface activity of colloidal gold, the elimination of hydroxyl radicals and the TMB binding efficiency.


2022 ◽  
Vol 9 ◽  
Author(s):  
Yang Luo ◽  
Hai Wang ◽  
Le-Yi Zhao ◽  
Yong-Lai Zhang

We have investigated a strong coupled system composed of a MAPbIxCl3-x perovskite film and aluminum conical nanopits array. The hybrid states formed by surface plasmons and free carriers, rather than the traditional excitons, is observed in both steady-state reflection measurements and transient absorption spectra. In particular, under near upper band resonant excitation, the bleaching signal from the band edge of uncoupled perovskite was completely separated into two distinctive bleaching signals of the hybrid system, which is clear evidence for the formation of strong coupling states between the free carrier–plasmon state. Besides this, a Rabi splitting up to 260 meV is achieved. The appearance of the lower bands can compensate for the poor absorption of the perovskite in the NIR region. Finally, we found that the lifetime of the free carrier–SP hybrid states is slightly shorter than that of uncoupled perovskite film, which can be caused by the ultrafast damping of the SPs modes. These peculiar features on the strong coupled hybrid states based on free charge carriers can open new perspectives for novel plasmonic perovskite solar cells.


2022 ◽  
Vol 9 ◽  
Author(s):  
Zhe Jiao ◽  
Jialing Yang ◽  
Xiaojuan Long ◽  
Yingfang Lu ◽  
Zongning Guo ◽  
...  

Here, we developed a rapid, visual and double-checked Logic Gate detection platform for detection of pathogenic microorganisms by aggregation-induced emission luminogens (AIEgens) in combination with Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR)/CRISPR associated (Cas). DNA light-up AIEgens (1,1,2,2-tetrakis[4-(2-bromo-ethoxy) phenyl]ethene, TTAPE) was non-emissive but the emission was turned on in the presence of large amount of DNA produced by recombinase polymerase amplification (RPA). When CRISPR/Cas12a was added, all long-stranded DNA were cut leading to the emission quenched. Thus, a method that can directly observe the emission changes with the naked eye has been successfully constructed. The detection is speedy within only 20 min, and has strong specificity to the target. The result can be judged by Logic Gate. Only when the output signal is (1,0), does it represent the presence of pathogenic microorganisms in the test object. Finally, the method was applied to the detect pathogenic microorganisms in environmental water samples, which proved that this method has high selectivity, specificity and applicability for the detection of pathogenic microorganisms in environmental water samples.


2022 ◽  
Vol 9 ◽  
Author(s):  
Akinobu Senoo ◽  
Yutaro Yamada ◽  
Kento Ojima ◽  
Tomohiro Doura ◽  
Itaru Hamachi ◽  
...  

Cell-surface receptors play a pivotal role as transducers of extracellular input. Although different cell types express the same receptor, the physiological roles of the receptor are highly dependent on cell type. To understand each role, tactics for cell-specific activation of the target receptor are in high demand. Herein, we developed an orthogonal activation method targeting metabotropic glutamate receptor 1 (mGlu1), a G-protein coupled receptor. In this method, direct activation via coordination-based chemogenetics (dA-CBC) was adopted, where activation of mGlu1 was artificially induced by a protein conformational change in response to the coordination of a metal ion or metal-ion complex. Our structure-based protein design and screening approach identified mGlu1 mutants that were directly activated by the coordination of Cu2+ or Zn2+, in addition to our previous Pd-complex-sensitive mGlu1 mutant. Notably, the activation of the mutants was mutually orthogonal, resulting in cell-type selective activation in a model system using HEK293 cells.


2022 ◽  
Vol 9 ◽  
Author(s):  
Gaurav M. Thorat ◽  
Van-Chuong Ho ◽  
Junyoung Mun

Owing to its low cost and high safety, metallic zinc has received considerable attention as an anode material for zinc aqueous batteries (ZIBs). However, the Zn metal instability as a result ultrafast of obstinate dendrite formation, free-water-induced parasite reactions, and corrosive electrolytes has detrimental effects on the implementation of ZIBs. We present an alternative stable electrolyte for ZIBs based on a zinc chloride/ethylene glycol deep eutectic solvent (DES). This electrolyte consists of abundant low-cost materials and a utilizable Zn2+ concentration of approximately 1 M. It combines the advantages of the aqueous and DES media to provide safe and reversible Zn plating/stripping with a two-fold increase in the cycling life compared to that of conventional aqueous electrolytes. With these advantages, the Zn symmetric cell operates at 0.2 mA cm−2 for 300 h. Due to its high efficiency and compositional versatility, this electrolyte enables the investigation of a non-aqueous electrolyte family for ZIBs that fulfill grid-scale electrical energy storage requirements.


2022 ◽  
Vol 9 ◽  
Author(s):  
Haojie Sun ◽  
Peng Lai ◽  
Wei Wu ◽  
Hao Heng ◽  
Shanwen Si ◽  
...  

Diabetes mellitus has become a major global health issue. Currently, the use of antibiotics remains the best foundational strategy in the control of diabetic foot infections. However, the lack of accurate identification of pathogens and the empirical use of antibiotics at early stages of infection represents a non-targeted treatment approach with a poor curative effect that may increase the of bacterial drug resistance. Therefore, the timely identification of drug resistant bacteria is the key to increasing the efficacy of treatments for diabetic foot infections. The traditional identification method is based on bacterial morphology, cell physiology, and biochemistry. Despite the simplicity and low costs associated with this method, it is time-consuming and has limited clinical value, which delays early diagnosis and treatment. In the recent years, MALDI-TOF MS has emerged as a promising new technology in the field of clinical microbial identification. In this study, we developed a strategy for the identification of drug resistance in the diagnosis of diabetic foot infections using a combination of macro-proteomics and MALDI MS analysis. The macro-proteomics result was utilized to determine the differential proteins in the resistance group and the corresponding peptide fragments were used as the finger print in a MALDI MS analysis. This strategy was successfully used in the research of drug resistance in patients with diabetic foot infections and achieved several biomarkers that could be used as a finger print for 4 different drugs, including ceftazidime, piperacillin, levofloxacin, and tetracycline. This method can quickly confirm the drug resistance of clinical diabetic foot infections, which can help aid in the early treatment of patients.


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