A dual-functional rhodamine B and azo-salicylaldehyde derivative for the simultaneous detection of copper and hypochlorite: synthesis, biological applications and theoretical insights.

A multifunctional rhodamine derivative containing azo-salicylaldehyde (BBS) was designed and synthesized as a colorimetric and fluorescence turn-on probe for the selective detection of copper cations (Cu) and hypochlorite anions (OCl) in aqueous media. In the presence of Cu, the probe BBS exhibited turn-on absorption and fluorescence change at 554 nm and 585 nm, respectively. The binding mechanism of BBS with Cu induces the opening of a spirolactam ring in the rhodamine moiety by the formation of a metal-ligand complex, achieving 10-fold enhancement in fluorescence and quantum yield, along with a binding constant of 1 × 10 M and a detection limit of 2.

Small molecule interactions with biomacromolecules: selective sensing of human serum albumin by a hexanuclear manganese complex - photophysical and biological studies.

A covalently bonded hexanuclear neutral complex, [Mn(μ-O)(3-MeO-salox)(OAc)(HO)] (1), has been synthesized and characterized by single crystal X-ray diffraction analysis along with IR and HRMS studies. Complex 1 has been found to selectively interact with human serum albumin (HSA), a model transport protein. The interaction of 1 with HSA was investigated by monitoring the change in the absorbance value of HSA at = 280 nm with increasing concentration of 1.

Inhibition of Human Colorectal Cancer by a Natural Product 7-Acetylhorminone and Interactions with BSA/HSA: Multispectral Analysis and In Silico and In Vitro Studies.

We have semi-synthesized a natural product 7-acetylhorminone from crude extract of (Indian headache tree), which is active against colorectal cancer after probation through computational screening methods as it passed through the set parameters of pharmacokinetics (most important nonblood-brain barrier permeant) and drug likeliness (e.g., Lipinski's, Ghose's, Veber's rule) which most other phytoconstituents failed to pass combined with docking with EGFR protein which is highly upregulated in the colorectal carcinoma cell.

Development of a fluorescent scaffold by utilizing quercetin template for selective detection of Hg: Experimental and theoretical studies along with live cell imaging.

Quercetin is an important antioxidant with high bioactivity and it has been used as SARS-CoV-2 inhibitor significantly. Quercetin, one of the most abundant flavonoids in nature, has been in the spot of numerous experimental and theoretical studies in the past decade due to its great biological and medicinal importance. But there have been limited instances of employing quercetin and its derivatives as a fluorescent framework for specific detection of various cations and anions in the chemosensing field.

Viscosity-sensitive and AIE-active bimodal fluorescent probe for the selective detection of OCl and Cu: a dual sensing approach DFT and biological studies using green gram seeds.

A novel dual-mode viscosity-sensitive and AIE-active fluorescent chemosensor based on the naphthalene coupled pyrene (NCP) moiety was designed and synthesized for the selective detection of OCl and Cu. In non-viscous media, NCP exhibited weak fluorescence; however, with an increase in viscosity using various proportions of glycerol, the fluorescence intensity was enhanced to 461 nm with a 6-fold increase in fluorescence quantum yields, which could be utilized for the quantitative determination of viscosity. Interestingly, NCP exhibited novel AIE characteristics in terms of size and growth in HO-CHCN mixtures with high water contents and different volume percentage of water, which was investigated using fluorescence, DLS study and SEM analysis.

A multi-spectroscopic and molecular docking approach for DNA/protein binding study and cell viability assay of first-time reported pendent azide bearing Cu(II)-quercetin and dicyanamide bearing Zn(II)-quercetin complexes.

In the current study, one new quercetin-based Zn(II) complex [Zn(Qr)(CNNCN)(HO)] (Complex ) which is developed by condensation of quercetin with ZnCl in the presence of NaN(CN) and Cu(II) complex [Cu(Qr)N(CHOH)(HO)] (complex ) which is developed by the condensation reaction of quercetin and CuCl in presence of NaN are thoroughly examined in relation to their use in biomedicine. The results of several spectroscopic studied confirm the structure of both the complexes and the Density Functional Theory (DFT) study helps to optimize the structure of complex 1 and 2. After completion of the identification process, DNA and Human Serum Albumin (HSA) binding efficacy of both the investigated complexes are performed by implementing a long range of biophysical studies and a thorough analysis of the results unveils that complex has better interaction efficacy with the macromolecules than complex .

DNA/Protein Binding and Apoptotic-Induced Anticancer Property of a First Time Reported Quercetin-Iron(III) Complex Having a Secondary Anionic Residue: A Combined Experimental and Theoretical Approach.

A new quercetin-based iron(III) cationic complex [Fe()Cl(HO)(MeO)] (complex ) is created in the current study by condensation of quercetin with ferric chloride in the presence of EtN. Comprehensive spectroscopic analysis and conductometric measurement are used to pinpoint complex . The generated complex's +3-oxidation state has been verified by electron paramagnetic resonance (EPR) research.

Bioinformatics and Network Pharmacology of the First Crystal Structured Clerodin: Anticancer and Antioxidant Potential against Human Breast Carcinoma Cell.

Clerodin was isolated from the medicinal plant , and CSD search showed the first crystal structure of clerodin by a single-crystal X-ray diffraction study. We checked its binding potential with target proteins by docking and conducted network pharmacology analysis, ADMET analysis, in silico pathway analysis, normal mode analysis (NMA), and cytotoxic activity studies to evaluate clerodin as a potential anticancer agent. The cell viability studies of clerodin on the human breast carcinoma cell line (MCF-7) showed toxicity on MCF-7 cells but no toxicity toward normal human lymphocyte cells (HLCs).

Facile and Green Fabrication of Highly Competent Surface-Modified Chlorogenic Acid Silver Nanoparticles: Characterization and Antioxidant and Cancer Chemopreventive Potential.

The eco-friendly, cost-effective, and green fabrication of nanoparticles is considered a promising area of nanotechnology. Here, we report on the green synthesis and characterization of bovine serum albumin (BSA)-decorated chlorogenic acid silver nanoparticles (AgNPs-CGA-BSA) and the studies undertaken to verify their plausible antioxidant and antineoplastic effects. High-resolution transmission electron microscopy (HR-TEM), dynamic light scattering, X-ray diffraction, and Fourier transform infrared analyses depict an average mean particle size of ∼96 nm, spherical morphology, and nanocrystalline structure of AgNPs-CGA-BSA.

Design of a Structurally Novel Multipotent Drug Candidate by the Scaffold Architecture Technique for ACE-II, NSP15, and M Protein Inhibition: Identification and Isolation of a Natural Product to Prevent the Severity of Future Variants of Covid 19 and a Colorectal Anticancer Drug.

Scaffold architecture in the sectors of biotechnology and drug discovery research include scaffold hopping and molecular modelling techniques and helps in searching for potential drug candidates containing different core structures using computer-based software, which greatly aids medicinal and pharmaceutical chemistry. Going ahead, the computational method of scaffold architecture is thought to produce new scaffolds, and the method is capable of helping search engines toward producing new scaffolds that are likely to represent potent compounds with high therapeutic applications, which is a possibility in this case as well. Here we probate a different interactive design by natural product hopping, molecular modelling, pharmacophore modelling, modification, and combination of the phytoconstituents present in different medicinal plants for developing a pharmacophore-guided good drug candidate for the variants of SARS-CoV-2 or Covid 19.

Fashionable Co-operative Sensing of Bivalent Zn and Cd in Attendance of OAc by Use of Simple Sensor: Exploration of Molecular Logic Gate and Docking Studies.

The Schiff-base probe HVL [6,6'-((1E,1'E)-hydrazine-1,2 diylidenebis(methanylylidene))bis(2-methoxyphenol)] is synthesized and structurally characterized by single crystal X-ray diffraction (SCXRD). HVL is able to detect selectively acetate ion (OAc-) colorimetrically over other anions with 1:1 co-ordination. The detection limit is found to be 4.

A bio-compatible pyridine-pyrazole hydrazide based compartmental receptor for Al sensing and its application in cell imaging.

For practical applications, the development of bio-compatible organic molecules as p-block ion chemosensors is critical. Herein, we report the single crystal (SC) of new pyridine-pyrazole derived Al sensor H2PPC [()-'-(2,3-dihydroxybenzylidene)-5-methyl-1-(pyridin-2-yl)-1-pyrazole-3-carbohydrazide] as well as its Cu-complex SC. The probe exhibits an "off-on" fluorescence response towards Al ions, and this has been modulated with different solvents.

Acetate ion augmented fluorescence sensing of Zn by Salen-based probe, AIE character, and application for picric acid detection.

Counter anion-triggered metal ion detection has been rarely reported by fluorimetric method. To address this challenging issue, a fluorescent probe () has been synthesized from bromo-salicylaldehyde and hydrazine hydrate, and structurally characterized by single crystal X-ray diffraction. The probe shows very weak fluorescence itself.

Solvent-Regulated Fluorimetric Differentiation of Al and Zn Using an AIE-Active Single Sensor.

The absence of d-orbital electrons or presence of full-filled d-orbital electrons in metal ions is a well-known Achilles' heel problem for the detection of these metal ions by a simple UV-visible study. For this reason, detection of metal ions such as Al with no d-orbital electrons or Zn with filled d-orbital electrons is a challenging task. Herein, we report a 2-naphthol-based fluorescent probe [1-(()-(()-(5-bromo-2-hydroxybenzylidene)hydrazono)methyl)naphthalen-2-ol] () that has been used to sense and discriminate Al and Zn via solvent regulation.

Biophysical and Thermodynamic Investigations on the Differentiation of Fluorescence Response towards Interaction of DNA: A Pyrene-Based Receptor versus Its Fe(III) Complex.

The Fe(III) complex [Fe(L)(NO)(HO)] () was prepared using a structurally characterized Schiff base ligand, 1-((pyren-1-ylimino) methyl) naphthalen-2-ol (), to develop an optical probe for fluorimetric recognition of DNA. An electrospray ionization-mass spectrometry (ESI-MS) study was carried out to ascertain the composition of and the geometry of was optimized by density functional theory (DFT) calculations. Compared to the strong intrinsic fluorescence of the ligand (), was only weakly fluorescent.

A simple Cu(II) complex of phenolic oxime: synthesis, crystal structure, supramolecular interactions, DFT calculation and catecholase activity study.

A copper (II) complex [Cu(4-MeO-salox)]() based on saloxime ligand was synthesized and characterized using single crystal X-ray diffraction studies. The geometry was further emphasized by DFT optimization. The complex was found to be pseudo-macrocyclic mononuclear having square planer geometry.

Adaptable DNA-Interactive Probe Proficient at Selective Turn-On Sensing for Al: Insight from the Crystal Structure, Photophysical Studies, and Molecular Logic Gate.

The synthesized Schiff base ligand 3-hydroxy-'-(2-hydroxy-3-methoxybenzylidene)-2-naphthohydrazide (HNPV) is structurally characterized by single-crystal X-ray diffraction (XRD) and exhibits weak fluorescence in the excited state owing to the effect of excited-state-induced proton transfer (ESIPT). However, in the presence of Al, the ESIPT is blocked and chelation-enhanced fluorescence (CHEF) is induced because of complexation with the cations, resulting in turn-on emission for Al. The probe HNPV selectively detects Al among the various metal ions, and the detection limit is found to be 1.

Design and synthesis of a sulphur containing Schiff base drug: DNA binding studies and theoretical calculations.

The Schiff base compound ((E)-5-methyl-N'-((5-methylthiophen-2-yl)methylene)-1H-pyrazole-3-carbohydrazide) derived from 2-thiophenecarboxaldehyde and 5-methylpyrazole-3-carbohydrazide has been designed to develop new sulphur containing DNA targeted molecule. The has been characterized by elemental analyses, H-NMR, single crystal X-ray diffraction studies as well as by geometry optimization of using DFT/B3LYP. The interaction of MTA with Calf thymus DNA (CT-DNA) was studied by spectroscopic and calorimetric techniques.

Rhodamine-azobenzene based single molecular probe for multiple ions sensing: Cu, Al, Cr and its imaging in human lymphocyte cells.

A photoinduced electron transfer (PET) and chelation-enhanced fluorescence (CHEF) regulated rhodamine-azobenzene chemosensor (L) was synthesized for chemoselective detection of Al, Cr, and Cu by UV-Visible absorption study whereas Al and Cr by fluorimetric study in EtOH-HO solvent. L showed a clear fluorescence emission enhancement of 21 and 16 fold upon addition of Al and Cr due to the 1:1 host-guest complexation, respectively. This is first report on rhodamine-azobenzene based Cr chemosensor.

Mono- and dinuclear oxidovanadium(v) complexes of an amine-bis(phenolate) ligand with bromo-peroxidase activities: synthesis, characterization, catalytic, kinetic and computational studies.

The mono- and dinuclear oxidovanadium(v) complexes [VO(L)(Cl)] (1) and [LVO(μ-O)VO(L)] (2) of ONNO donor amine-bis(phenolate) ligand (HL) were readily synthesized by the reaction between HL and VCl.(THF) or VO(acac) in MeOH or MeCN, respectively, and then characterized through mass spectroscopy, H-NMR and FTIR techniques. Both the complexes possess distorted octahedral geometry around each V centre.

Oxime Based Selective Fluorescent Sensor for Arsenate Ion in a Greener Way with Bio-Imaging Application.

A newly designed oxime based probe, 2,4-dihydroxyacetophenone-oxime (DHAO), was found to recognize HAsO selectively with ∼3 fold "turn-on" fluorescence enhancement and LOD of 29 μM, K = (2.10 ± 0.54) × 10 M in purely aqueous medium.

Synthesis, Crystal Structures, and Magnetic and Catalytic Studies on a Linear Trinuclear Mn Complex.

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Mn(II)- and Co(II)-Catalyzed Transformation of 2-Cyanopyrimidine to Methylimidate by Sodium Azide: Isolation, Structural Characterization, and Magnetic Studies on 2D Mn(II)- and Cu(II)-Complexes.

The Mn(II)-mediated transformation of 2-cyanopyrimidine to methylimidate in the presence of inorganic azide is proven through isolation and structural characterization of a metal complex. Though the reaction conditions are favorable for a "click" reaction leading to the formation of tetrazole, as evidenced from recent studies, we are astonished to see the formation of methylimidate in MeOH instead of tetrazole, which is supposed to form only in the presence of catalytic amount of corresponding alkoxide ion as base. The catalytic nature of this transformation reaction was confirmed by performing these experiments under catalytic conditions and analyzing the products using liquid chromatography-mass spectrometry techniques, which clearly showed ∼96% and ∼60% selectivity of methylimidate along with almost 100% conversion in the presence of Mn(II) and Co(II) as catalysts, respectively.

Cu(II)-Dy(III) and Co(III)-Dy(III) based single molecule magnets with multiple slow magnetic relaxation processes in the Cu(II)-Dy(III) complex.

Two dinuclear Schiff-base complexes [Cu(II)Dy(III)] and [Co(III)Dy(III)] have been synthesized and structurally characterized. The AC susceptibility measurements taken at BDC = 0.2 T show a slow magnetic relaxation typical for single-molecule magnets.