Structural Insights into the Assembly and Regulation of 2'- RNA Methylation by SARS-CoV-2 nsp16/nsp10.

2'- -ribose methylation of the first transcribed base (adenine or A in SARS-CoV-2) of viral RNA mimics the host RNAs and subverts the innate immune response. How nsp16, with its obligate partner nsp10, assembles on the 5'-end of SARS-CoV-2 mRNA to methylate the A has not been fully understood. We present a ∼ 2.

Novel dihydrobenzofuran derivatives: design, synthesis, cytotoxic activity, apoptosis, molecular modelling and DNA binding studies.

Pyrazoline derivatives () and () were designed and synthesized through chalcones () cyclization with NHNH/HCOOH and NHCSNHNH/CHCOOH, respectively. The molecular structures were elucidated by using various techniques such as UV-visible, FT-IR, H, C NMR spectroscopy and mass spectrometry. The purity of all synthesized compounds was checked by the liquid chromatography-mass spectrometry (LC-MS).

Pure red-light emitting europium based complexes as efficient UV light converters: synthesis, crystal structure and photoluminescence properties.

This paper reports three new crystallographically characterized europium complexes with composition as follows: [Eu(fod)(L1)] (1), [Eu(fod)(L2)] (2) and [Eu(fod)(L3)] (3) {L1 = benzimidazole (bzi), L2 = 4,7-diphenyl-1,10-phenanthroline (bath), L3 = 2-(2-pyridyl) benzimidazole (py-im) and fod = anion of 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione (Hfod)}. The single crystal (SC) XRD analysis shows that complex 1 is seven-coordinated while complexes 2 and 3 are eight-coordinated with the geometrical structures of a mono-capped octahedron and a trigonal dodecahedron, respectively. The NMR spectra of the complexes validate the SC-XRD results in solution.

Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole-pyrazoline hybrid derivatives.

We have designed and synthesized three pyrazole analogs (4, 5a, 5b), pyrazole-based chalcones (6a-6d) and (8a-8h), and -formyl/acetyl 1,3,5-trisubstituted pyrazoline analogs (7a-7d), (9a-9d). FT-IR, H, C NMR, and mass spectrometry techniques were used to describe the structures of all the synthesized analogs. The single crystal X-ray method was used to identify the molecular structure of derivatives 4 and 5a.

Synthesis, spectral characterization of pyrazole derived Schiff base analogs: molecular dynamic simulation, antibacterial and DNA binding studies.

We have synthesized the pyrazole-bearing Schiff base derivatives () and () then the structural confirmation was supported by various spectral analyses. The antibacterial activity of all analogs was screened against bacterial strains , , , , and . In comparison to the reference drug ciprofloxacin, the lead analogs and showed potent activity, with MIC values of 64 µg/mL against and .

Oxadiazole Schiff Base as Fe Ion Chemosensor: "Turn-off" Fluorescent, Biological and Computational Studies.

Compound, (E)-5-(4-((thiophen-2-ylmethylene)amino)phenyl)-1,3,4-oxadiazole-2-thiol (3) was synthesized via condensation reaction of 5-(4-aminophenyl)-1,3,4-oxadiazole-2-thiol with thiophene-2-carbaldehyde in ethanol. For the synthesis and structural confirmation the FT-IR, H, C-NMR, UV-visible spectroscopy, and mass spectrometry were carried out. The long-term stability of the probe (3) was validated by the experimental as well as theoretical studies.

Correction to "Design and Synthesis of Carbothioamide/Carboxamide-Based Pyrazoline Analogs as Potential Anticancer Agents: Apoptosis, Molecular Docking, ADME Assay, and DNA Binding Studies".

[This corrects the article DOI: 10.1021/acsomega.2c02033.

Design and Synthesis of Carbothioamide/Carboxamide-Based Pyrazoline Analogs as Potential Anticancer Agents: Apoptosis, Molecular Docking, ADME Assay, and DNA Binding Studies.

To discover anticancer drugs with novel structures and expand our research scope, pyrazoline derivatives (-) were designed and synthesized through cyclization of chalcones with thiosemicarbazide/semicarbazide in CHCOOH as a solvent. All newly synthesized pyrazoline derivatives were fully characterized using several spectroscopic experiments such as H, C NMR, FT-IR spectroscopy, and mass analysis. By , the purity of all analogs was found above and both lead compounds ( and ) were also validated by .

A dimeric proteomimetic prevents SARS-CoV-2 infection by dimerizing the spike protein.

Protein tertiary structure mimetics are valuable tools to target large protein-protein interaction interfaces. Here, we demonstrate a strategy for designing dimeric helix-hairpin motifs from a previously reported three-helix-bundle miniprotein that targets the receptor-binding domain (RBD) of severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2). Through truncation of the third helix and optimization of the interhelical loop residues of the miniprotein, we developed a thermostable dimeric helix-hairpin.

Binding and thermodynamic study of thalidomide with calf thymus DNA: Spectroscopic and computational approaches.

The thalidomide-DNA interactions have been investigated in detail by numerous biophysical techniques such as UV-vis, dye displacement assay, viscosity, cyclic voltammetry, circular dichroism, molecular docking, molecular dynamic simulation, FT-IR and H NMR spectroscopy. CD spectroscopy, thermal denaturation and viscosity measurement explained that thalidomide is groove binder. Molecular docking analysis highlighted that thalidomide binds trough minor groove of calf thymus DNA which also confirmed from dye displacement experiment.

2-Amino-5-substituted-1,3,4-oxadiazole as chemosensor for Ni(II) ion detection: antifungal, antioxidant, DNA binding, and molecular docking studies.

An oxadiazole derivative 2 was prepared by condensation reaction through cyclization of semicarbazone in the presence of bromine; the structural confirmation was supported by H and C nuclear magnetic resonance (NMR) spectroscopy, Fourier transform-infrared spectroscopy, and liquid chromatography-mass spectrometry. Its sensing ability towards Ni ion was examined showing a binding constant of 1.04 × 10 compared with other suitable metal cations (Ca , Co , Cr , Ag , Pb , Fe , Mg , and K ) using ultraviolet-visible (UV-vis) and fluorescence spectroscopic studies.

Moonlighting Biochemistry of Cysteine Synthase: A Species-specific Global Regulator.

Cysteine Synthase (CS), the enzyme that synthesizes cysteine, performs non-canonical regulatory roles by binding and modulating functions of disparate proteins. Beyond its role in catalysis and regulation in the cysteine biosynthesis pathway, it exerts its moonlighting effect by binding to few other proteins which possess a C-terminal "CS-binding motif", ending with a terminal ILE. Therefore, we hypothesized that CS might regulate many other disparate proteins with the "CS-binding motif".

Desolvation of Peptide Bond by O to S Substitution Impacts Protein Stability.

Amino acid side chains are key to fine-tuning the microenvironment polarity in proteins composed of polar amide bonds. Here, we report that substituting an oxygen atom of the backbone amide bond with sulfur atom desolvates the thioamide bond, thereby increasing its lipophilicity. The impact of such local desolvation by O to S substitution in proteins was tested by synthesizing thioamidated variants of Pin1 WW domain.

and Electrochemical Studies for a ZnO-CuO-Based Immunosensor for Sensitive and Selective Detection of .

is a harmful Gram-negative bacterium commonly found in the gut of warm-blooded organisms and affects millions of people annually worldwide. In this study, we have synthesized a ZnO-CuO nanocomposite (NC) by a co-precipitation method and characterized the as-synthesized NC using FTIR spectroscopy, XRD, Raman spectroscopy, and FESEM techniques. To fabricate the immunosensor, the ZnO-CuO NC composite was screen-printed on gold-plated electrodes followed by physisorption of the anti-LPS antibody.

Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies.

N-formyl pyrazoline derivatives (3a-3l) were designed and synthesized via Michael addition reaction through cyclization of chalcones with hydrazine hydrate in presence of formic acid. The structural elucidation of N-formyl pyrazoline derivatives was carried out by various spectroscopic techniques such as H, C NMR, FT-IR, UV-visible spectroscopy, mass spectrometry and elemental analysis. Anticancer activity of the pyrazoline derivatives (3a-3l) was evaluated against human lung cancer (A549), fibrosarcoma cell lines (HT1080) and human primary normal lung cells (HFL-1) by MTT assay.

Molecular mechanism of selective substrate engagement and inhibitor disengagement of cysteine synthase.

O-acetyl serine sulfhydrylase (OASS), referred to as cysteine synthase (CS), synthesizes cysteine from O-acetyl serine (OAS) and sulfur in bacteria and plants. The inherent challenge for CS is to overcome 4 to 6 log-folds stronger affinity for its natural inhibitor, serine acetyltransferase (SAT), as compared with its affinity for substrate, OAS. Our recent study showed that CS employs a novel competitive-allosteric mechanism to selectively recruit its substrate in the presence of natural inhibitor.

New phthalimide-appended Schiff bases: Studies of DNA binding, molecular docking and antioxidant activities.

Herein, we investigated new phthalimide-based Schiff base molecules as promising DNA-binding and free radical scavenging agents. Physicochemical properties of these molecules were demonstrated on the basis of elemental analysis, ultraviolet-visible (UV-Vis), infra-red (IR), H and C nuclear magnetic resonance (NMR) spectroscopy. All spectral data are agreed well with the proposed Schiff base framework.

Anti-aggregation property of thymoquinone induced by copper-nanoparticles: A biophysical approach.

Quaternary amine of diethylaminoethyl rosin ester (QRMAE), chemically synthesized by rosin modified biocompatible cationic surfactant, has various biological applications in the field of pharmacy as well as used as food product additive. Here, we report biophysical insights in to the interaction mechanism of thymoquinone (TQ), copper nanoparticles (Cu-NPs) and QRMAE with bovine serum albumin (BSA) individually and also in complexes forms to determine their competitive binding affinity. We have also studied the aggregation-inhibition effects of Cu-NPs and TQ individually, as well as in complexes form in the presence of QRMAE surfactant which is responsible for induction of amorphous aggregates in BSA within hours of incubation at 65°C and physiological pH.

Design, synthesis, cytotoxicity, HuTopoIIα inhibitory activity and molecular docking studies of pyrazole derivatives as potential anticancer agents.

In an attempt to find potential anticancer agents, a series of novel ethyl 4-(3-(aryl)-1-phenyl-1H-pyrazol-4-yl)-2-oxo-6-(pyridin-3-yl)cyclohex-3-enecarboxylates 5a-i and 5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(pyridin-3-yl)-4,5-dihydropyrazole-1-carbothioamides 6a-i were designed, synthesized and evaluated for their topoisomerase IIα inhibitory activity and in vitro cytotoxicity against a panel of cancerous cell lines (MCF-7, NCI-H460, HeLa) and a normal cell line (HEK-293T). Molecular docking studies of all the synthesized compounds into the binding site of topoisomerase IIα protein (PDB ID: 1ZXM) were performed to gain a comprehensive understanding into plausible binding modes. These compounds were also screened for in silico drug-likeliness properties on the basis of the absorption, distribution, metabolism and excretion (ADME) prediction.

Experimental and molecular docking investigation on DNA interaction of N-substituted phthalimides: antibacterial, antioxidant and hemolytic activities.

A series of Schiff base molecules derived from a phthalimide scaffold was investigated as efficient antibacterial, antioxidant and DNA-interacting agents. The spectroscopic characterization of these derivatives was studied in detail using elemental analysis and spectroscopic techniques. The DNA-binding profile of title molecules against Ct-DNA (calf thymus) was investigated by absorbance, fluorescence, hydrodynamics and thermal denaturation investigations.

A New Isoindoline Based Schiff Base Derivative as Cu(II) Chemosensor: Synthesis, Photophysical, DNA Binding and Molecular Docking Studies.

A new chemo sensor 2-(4-methylbenzylideneamino)-isoindoline-1,3-dione (PDB) was synthesized and characterized by UV-Vis., IR, (1)H NMR, (13)C NMR spectral and elemental analysis. Its photophysical properties in organic solvents with different polarity were studied.

Biosynthesis of silver nanoparticles and its antibacterial and antifungal activities towards Gram-positive, Gram-negative bacterial strains and different species of Candida fungus.

Biomimetic and economic method for the synthesis of silver nanoparticles (AgNPs) with controlled size has been reported in presence of shape-directing cetlytrimethylammonium bromide (CTAB). Biochemical reduction of Ag(+) ions in micellar solution with an aqueous lemon extract produced spherical and polyhedral AgNPs with size ranging from 15 to 30 nm. The influence of [CTAB] and [lemon extract] on the size of particles, fraction of metallic silver and their antimicrobial properties is discussed.

Effect of parthenolide on growth and apoptosis regulatory genes of human cancer cell lines.

Context: Parthenolide (a sesquiterpene lactone), a bioactive compound of Tanacetum parthenium (L.) Schultz Bip. (Asteraceae) herb, has been reported for antioxidant and anticancer activities.

Extracellular biosynthesis of silver nanoparticles: effects of shape-directing cetyltrimethylammonium bromide, pH, sunlight and additives.

The work reported in this paper describes the preparation, morphology, stability and sensitivity of Ag-nanoparticles towards sunlight using Allium sativum, garlic extract for the first time. The synthesized silver particles show an intense surface plasmon resonance band in the visible region at 410 nm. The position of the wavelength maxima, blue and red shift, strongly depends on the sunlight and pH.

Advances in nano drugs for cancer chemotherapy.

In spite of some medications, millions of peoples are dying every year due to cancer. Additionally, the survival patients suffer from various serious side effects due to the use of available anti-neoplastic medicines. The development of nanoparticles based drugs is seems to be effective providing low side effects and targeted action on cancer cells.