Notes

[Mechanism Study with the Smectite-OR-SH Compound regarding Reducing Cadmium Usage simply by Plant life inside Polluted Soils].
Communicated by Ramaswamy H. Sarma.Quorum sensing (QS) is a system used in the expression of virulence factors by many pathogenic bacteria, and blockage of the system is seen as a new and effective strategy in combating with resistant bacteria. The inhibition effects of two benzimidazolium salts, namely 1-(2-methylbenzonitrile)-3-benzylbenzimidazolium bromide (2) and 1-(N-methylphthalimide)-3-(4-methylbenzyl)benzimidazolium bromide (3), on quorum sensing-related virulence factors such as pyocyanin, elastase, biofilm formation and swarming motility, which is an opportunistic pathogen Pseudomonas aeruginosa PA01, were investigated in this study. The results show that the compound 3 has a significant inhibition on biofilm formation with 94%. Furthermore, the compounds 2 and 3 reduced swarming motility by 64-69% as well as pyocyanin production by 49-64% in P. aeruginosa PA01 without preventing bacterial growth in the tested concentrations. HF, B3LYP and M06-2X methods were used with 3-21 g, 6-31 g, sdd basis sets to compare the chemical activity of the compounds. Theoretically, 1H NMR, 13C NMR and Infrared spectra of the compounds were calculated in the HF/6-31++g basis set. The biological activities of the relative compounds were theoretically studied against cancer proteins. Crystal structure of the BRCT repeat region from the breast cancer associated protein, ID 1JNX, crystal structure of liver cancer protein, ID 3WZE and crystal structure of lung cancer protein, ID 5ZMA, were compared. In the docking studies, the best result was obtained with compound 2 against the lung cancer cell with a docking score parameter of -5.85.Communicated by Ramaswamy H. Sarma.The disease COVID-19 has caused heavy socio-economic burden and there is immediate need to control it. The disease is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus. The viral entry into human cell depends on the attachment of spike (S) protein via its receptor binding domain (RBD) to human cell receptor angiotensin-converting enzyme 2 (hACE2). Thus, blocking the virus attachment to hACE2 could serve as potential therapeutics for viral infection. We have designed a peptide inhibitor (ΔABP-α2) targeting the RBD of S protein using in-silico approach. Docking studies and computed affinities suggested that peptide inhibitor binds at the RBD with ∼95-fold higher affinity than hACE2. Molecular dynamics (MD) simulation confirms the stable binding of inhibitor to hACE2. Immunoinformatics studies suggest non-immunogenic and non-toxic nature of peptide. Thus, the proposed peptide could serve as potential blocker for viral attachment.Communicated by Ramaswamy H. Sarma.Rhipicephalus microplus is an important ectoparasite of cattle, causing considerable economical losses. Resistance to chemical acaricides has stimulated the search for new antiparasitic drugs, including natural products as an eco-friendly alternative of control. Flavonoids represent a class of natural compounds with many biological activities, such as enzyme inhibitors. Acetylcholinesterase is an essential enzyme for tick survival that stands out as an important target for the development of acaricides. This work aimed to predict this 3D structure by homology modeling and use the model to identify compound with inhibitory activity. The model of R. microplus AChE1 (RmAChE1) was constructed using MODELLER program. The optimization and molecular dynamic investigation were performed in GROMACS program. The model developed was used, by molecular docking, to evaluate the anticholinesterase activity of flavonoids (quercetin, rutin, diosmin, naringin and hesperidin) and an acaricide synthetic (eserine). Additionally, in vitro inhibition of AChE and larval immersion tests were performed. The model of RmAChE1 showed to be sterically and energetically acceptable. In molecular dynamics simulations, the 3D structure remains stable with Root Mean Square Deviation = 3.58 Å and Root Mean Square Fluctuation = 1.43 Å. In molecular docking analyses, only eserine and quercetin show affinity energy to the RmAChE (Gridscore -52.17 and -39.44 kcal/mol, respectively). click here Among the flavonoids, quercetin exhibited the best in vitro inhibition of AChE activity (15.8%) and mortality of larvae tick (30.2%). The use of in silico and in vitro techniques has shown that quercetin showed promising anti-tick activity and structural requirements to interact with RmAChE1. Communicated by Ramaswamy H. Sarma.Carbonic anhydrases (CAs, EC4.2.1.1) are metalloenzymes that catalyse reversible hydration reaction of carbon dioxide to bicarbonate and protons. In recent years, there has been a great interest in inhibitors/activators of carbonic anhydrase isoenzymes. Therefore, we investigated the effects of four different carbazole Schiff base derivatives, which are believed to have a potential to be used as a drug, on human carbonic anhydrase (hCA) isoenzymes I and II under in vitro conditions. The IC50 values of carbazole Schiff base derivatives were found to be in the range of 32.09-151.2 μM for hCA isoenzyme I and 21.82-40.54 μM for hCA isoenzyme II. Among all compounds, (E)-3-(((9-Octyl-9H-carbazole-3-yl)imino)methyl)benzene-1,2-diol (C3) had the strongest inhibitory effect on hCA isoenzyme II. It was determined that 2,3,4-trimethoxy and 4-hydroxy phenyl containing carbazole compounds have selective inhibition against hCA II isoenzyme. Docking studies were performed against hCA I and II receptors using induced-fit docking method. The compounds had affinity scores varying from -7.74 ± 0.27 to -6.27 ± 0.07 kcal/mol for hCA I and from -8.04 ± 0.17 to -7.27 ± 0.18 kcal/mol for hCA II.Communicated by Ramaswamy H. Sarma.
Delayed primary suture closure of gastric perforation is prone to dehiscence hence the repaired area should be buttressed to avoid re-operation. We aimed to investigate whether DuraSeal®(DS) has a potent adjunctive effect on delayed closure of gastric perforation comparing with 2-octly-cyanoacrylate(CYN) in an experimental model.

Sixty rats were randomly divided into 6 groups. All subjected to gastric perforation, subsequently perforation areas were repaired by primary suturing, delayed repair was performed 12 h after surgery. According to DS or CYN application on anastomosis, the groups were classified as control(C), delayed control(CD), closure with CYN(CYN), delayed closure with CYN(D-CYN), closure with DS(DS), delayed closure with DS(D-DS).After euthanization on POD 7,anastomotic bursting pressure(ABP) were measured. Tissue samples were taken for histopathological examination and hydroxyproline(TH) assessment.

Delayed condition significantly reduced ABP and TH levels in CD group comparing with all groups(p < 0.
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