Cu(II)/PTABS-Promoted, Chemoselective Amination of HaloPyrimidines.

Chemoselective amination is a highly desired synthetic methodology, given its importance as a possible strategy to synthesize various drug molecules and agrochemicals. We, herein, disclose a highly chemoselective Cu(II)-PTABS-promoted amination of pyrimidine structural feature containing different halogen atoms.

Cold maceration extraction of wild fruit (Gaertn.) Roxb.: exploring its bioactives for biomedical applications.

(Gaertn.) Roxb. is a well-known traditional medicinal plants that show promising treatment because of fewer side effects in humans.

Phenothiazine-Based Cu(II)-Selective Fluorescent Sensor: GHK-Cu Sensing Applications.

Sensing important metals in different environments is an important area and involves the development of a wide variety of metal-sensing materials. The employment of fluorescent sensors in metal sensing has been one of the most widely applied methodologies, and the identification of selective metal sensors is important. We herein report a phenothiazine-based Cu(II) fluorescent sensor that is highly selective to Cu(II) ions compared with other transition metal salts.

Cu(II)/PTABS-Promoted, Regioselective SAr Amination of Polychlorinated Pyrimidines with Mechanistic Understanding.

Regioselective amination of polyhalogenated heteroarenes (especially pyrimidines) has extensive synthetic and commercial relevance for drug synthesis applications but is plagued by the lack of effective synthetic strategies. Herein, we report the Cu(II)/PTABS-promoted highly regioselective nucleophilic aromatic substitution (SAr) of polychlorinated pyrimidines assisted by DFT predictions of the bond dissociation energies of different C-Cl bonds. The unique reactivity of Cu(II)-PTABS has been attributed to the coordination/activation mechanism that has been known to operate in these reactions, but further insights into the catalytic species have also been provided.

evaluation of NO donor heterocyclic vasodilators as SARS-CoV-2 M protein inhibitor.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) which causes COVID-19 disease has been exponentially increasing throughout the world. The mortality rate is increasing gradually as effective treatment is unavailable to date. based screening for novel testable hypotheses on SARS-CoV-2 M protein to discover the potential lead drug candidate is an emerging area along with the discovery of a vaccine.

Correction: A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives.

Correction for 'A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives' by Krishna Chaitanya Gunturu et al., Phys. Chem.

Design and investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 M.

A sudden increase in life-threatening COVID-19 infections around the world inflicts global crisis and emotional trauma. In current study two druggable targets, namely SARS-COV-2 M and CCR-5 were selected due to their significant nature in the viral life cycle and cytokine molecular storm respectively. The systematic drug repurposing strategy has been utilized to recognize inhibitory mechanism through extensive investigation of novel Maraviroc analogues as promising inhibitors against SARS-CoV-2 M and CCR-5.

A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives.

In order to decipher structure function relationships regarding the optoelectronic properties of organic functional materials, two sets of anilinosquaraine dye derivatives were analysed computationally. 2,4-Bis[4-(,-diisobutylamino)-2,6-dihydroxyphenyl]squaraine exhibits orthorhombic and monoclinic polymorphs (motif-1 and motif-2) in bulk and spin coated films, respectively, and concomitant J- and H-aggregate spectral features. In the second set, in spite of variation in the -alkyl chain of the anilinosquaraine derivatives (-propyl -butyl; motif-3 and motif-4), both acquired triclinic morphology and intermolecular charge transfer had been identified as the origin of their panchromaticity.

Lipo-PEG nano-ocular formulation successfully encapsulates hydrophilic fluconazole and traverses corneal and non-corneal path to reach posterior eye segment.

The present study describes a special lipid-polyethylene glycol matrix solid lipid nanoparticles (SLNs; 138 nm; -2.07 mV) for ocular delivery. Success of this matrix to encapsulate (entrapment efficiency - 62.

Potential of NO donor furoxan as SARS-CoV-2 main protease (M) inhibitors: analysis.

The sharp spurt in positive cases of novel coronavirus-19 (SARS-CoV-2) worldwide has created a big threat to human. In view to expedite new drug leads for COVID-19, Main Proteases (M) of novel Coronavirus (SARS-CoV-2) has emerged as a crucial target for this virus. Nitric oxide (NO) inhibits the replication cycle of SARS-CoV.

Synthesis and Modeling Studies of Furoxan Coupled Spiro-Isoquinolino Piperidine Derivatives as NO Releasing PDE 5 Inhibitors.

Nitric oxide (NO) is considered to be one of the most important intracellular messengers that play an active role as neurotransmitter in regulation of various cardiovascular physiological and pathological processes. Nitric oxide (NO) is a major factor in penile erectile function. NO exerts a relaxing action on corpus cavernosum and penile arteries by activating smooth muscle soluble guanylate cyclase and increasing the intracellular concentration of cyclic guanosine monophosphate (cGMP).

Cyclodextrin Based Nanoparticles for Drug Delivery and Theranostics.

Colloidal nanoparticulate technology has been described in the literature as a versatile drug delivery system. But it possesses some inherent lacunae in their formulation. Cyclodextrins (CDs) have been extensively reported for the solubility enhancement of poorly water-soluble drugs.

Spirocyclic sulfonamides with carbonic anhydrase inhibitory and anti-neuropathic pain activity.

A novel series of 4-oxo-spirochromane bearing primary sulfonamide group were synthetized as Carbonic Anhydrase inhibitors (CAIs) and tested for their management of neuropathic pain. Indeed, CAs have been recently validated as novel therapeutic targets in neuropathic pain. All compounds, here reported, showed strong activity against hCA II and hCA VII with K values in the low or sub-nanomolar range.

Facile Chemical Synthesis and Potential Supercapattery Energy Storage Application of Hydrangea-type BiMoO.

Soft chemical synthesis is used to obtain a hydrangea-type bismuth molybdate (BiMoO) supercapattery electrode that demonstrates considerable energy/power density and cycling life. Structure and morphology studies, initially, reveal a phase-pure polycrystalline and hydrangea-type surface appearance for BiMoO, which upon testing in an electrochemical energy storage system displays supercapattery behavior, a combination of a supercapacitor and a battery. From the power law, an applied-potential-dependent charge storage mechanism is established for the BiMoO electrode material.

Pd/PTABS: Low-Temperature Thioetherification of Chloro(hetero)arenes.

The thioetherification of heteroaryl chlorides is an essential synthetic methodology that provides access to bioactive drugs and agrochemicals. Due to their (actual or potential) industrial importance, the development of efficient and low-temperature protocols for accessing these compounds is a requirement for economic and ecologic reasons. A particular highly effective catalytic protocol using the Pd/PTABS system at only 50 °C was developed accordingly.

Molecular targets of biofabricated silver nanoparticles in Candida albicans.

We have analyzed the expressions of genes which regulate Ras-cAMP-EFG1 and CEK1-MAPK pathways involved in yeast to hyphal form morphogenesis in Candida albicans. The expression profile of genes associated with serum-induced morphogenesis showed reduced expressions of genes involved in these pathways by the treatment with biofabricated silver nanoparticles. Cell elongation gene, ECE1, was downregulated by 5.

Metal-free heterogeneous and mesoporous biogenic graphene-oxide nanoparticle-catalyzed synthesis of bioactive benzylpyrazolyl coumarin derivatives.

We report the preparation of graphene oxide nanoparticles (GONPs), a metal-free, heterogeneous, non-toxic, reusable and mesoporous green-(acid)-catalyst obtained by sugar carbonization through a micro-wave chemical synthesis method for the synthesis of bio-active benzylpyrazolyl coumarin derivatives (BCDs) under thermal conditions (50 °C) in ethanol solvent. The obtained products were purified by re-crystallization from ethanol, assuring usability of GONPs in multicomponent reactions (MCRs) that could find wide application in the synthesis of a variety of biologically potent molecules of therapeutic significance.

Polycrystalline and Mesoporous 3-D BiO Nanostructured Negatrodes for High-Energy and Power-Asymmetric Supercapacitors: Superfast Room-Temperature Direct Wet Chemical Growth.

Superfast (≤10 min) room-temperature (300 K) chemical synthesis of three-dimensional (3-D) polycrystalline and mesoporous bismuth(III) oxide (BiO) nanostructured negatrode (as an abbreviation of negative electrode) materials, viz., coconut shell, marigold, honey nest cross section and rose with different surface areas, charge transfer resistances, and electrochemical performances essential for energy storage, harvesting, and even catalysis devices, are directly grown onto Ni foam without and with poly(ethylene glycol), ethylene glycol, and ammonium fluoride surfactants, respectively. Smaller diffusion lengths, caused by the involvement of irregular crevices, allow electrolyte ions to infiltrate deeply, increasing the utility of inner active sites for the following electrochemical performance.

Anticancer Drugs as Antibiofilm Agents in Candida albicans: Potential Targets.

The human pathogen Candida albicans can grow as a biofilm on host tissues and on the surfaces of different prosthetic devices in a patient's body. Various studies have reported that biofilms formed by C. albicans are resistant to most of the currently used antibiotics including the widely prescribed drug, fluconazole.

The Dietary Food Components Capric Acid and Caprylic Acid Inhibit Virulence Factors in Candida albicans Through Multitargeting.

Capric acid and caprylic acid are the dietary food components. They are found to inhibit the virulence factors like morphogenesis, adhesion, and biofilm formation in the human pathogenic yeast Candida albicans. Our study demonstrated that yeast-to-hyphal signal transduction pathways were affected by capric acid and caprylic acid.

Impact of urbanization coupled with drought situations on groundwater quality in shallow (basalt) and deeper (granite) aquifers with special reference to fluoride in Nanded-Waghala Municipal Corporation, Nanded District, Maharashtra (India).

Rapid expansion in urbanization and industrialization coupled with recent drought conditions has triggered unplanned groundwater development leading to severe stress on groundwater resources in many urban cities of India, particularly cities like Nanded, Maharashtra. In the quest of tapping drinking water requirement, due to recent drought conditions, people from the city are piercing through entire thickness of shallow basalt aquifers to reach productive deeper granite aquifers. Earlier reports from Nanded and surrounding districts suggest that deeper granite aquifer is contaminated with fluoride (geogenic).

Correcting names of bacteria deposited in National Microbial Repositories: an analysed sequence data necessary for taxonomic re-categorization of misclassified bacteria-ONE example, genus .

A report on 16S rRNA gene sequence re-analysis and digitalization is presented using species (one example) deposited in National Microbial Repositories in India. species 16S rRNA gene sequences were digitalized to provide quick response (QR) codes, Chaose Game Representation (CGR) and Frequency of Chaose Game Representation (FCGR). GC percentage, phylogenetic analysis, and principal component analysis (PCA) are tools used for the differentiation and reclassification of the strains under investigation.

Synthesis and characterization of hydrogel films of carboxymethyl tamarind gum using citric acid.

The objective of this study was to synthesize and characterize citric acid crosslinked carboxymethyl tamarind gum (CMTG) hydrogels films. The hydrogel films were characterized by Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, solid state C-nuclear magnetic resonance (C NMR) spectroscopy and differential scanning calorimeter (DSC). The prepared hydrogel films were evaluated for the carboxyl content and swelling ratio.

Palladacycle-Catalyzed Triple Suzuki Coupling Strategy for the Synthesis of Anthracene-Based OLED Emitters.

The development of the site-selective Suzuki-Miyaura cross-coupling of dibromoanthracene as an efficient strategy toward organic light emitting diodes (OLEDs) is disclosed in this article. An unprecedented step-economic palladacycle-promoted triple Suzuki coupling protocol allowed the synthesis of three new OLED emitters and could prove to be a useful general strategy for researchers working in this field. Characterization of the synthesized molecules by UV-vis spectroscopy and thermogravimetric analysis-differential scanning calorimetry followed by density functional theory studies of the different properties strongly confirms the derivatives possess more significant hole mobility character than electron transfer capability.

Molecular docking studies on thirteen fluoroquinolines with human topoisomerase II a and b.

DNA relaxation is an important step in DNA replication. DNA topoisomerases play a major role in DNA relaxation. Hence these enzymes are important targets for cancer drugs.