Efficient and visual detention of ammonia and TNP vapors by a sustainable highly luminescent 1D Zn(II) coordination polymer.

To realize the aim of easy and accurate detection of ammonia and picric acid (PA) in both aqueous and vapor phases based on function-oriented investigation principles, in the present study, we include a luminescent performance with recognition performance, taking into account the application conditions. Zn(II) ions with luminescence qualities and an amine-substituted imidazole moiety with selective recognition properties towards picric acid and ammonia are coupled to generate a novel 1D luminous Zn(II) coordination polymer, Zn-CP [{Zn(II)( 2-ABZ)2(2-BDC)}].MeOH]∞, where 2-ABZ and 2-BDC stand for terephthalic acid and protonated 2 aminobenzimidazole, respectively.

Exploring the Potential Fungicidal Applications of a Cu(II) Complex with Schiff Base and Carboxylates against .

Given the critical need to preserve agricultural sustainability, there is an urgent call to address fungal infections. Our study presents a promising approach by focusing on SIX (Secreted in Xylem) proteins as a pivotal target for the development of innovative fungicidal strategies. Within the sphere of this study, we meticulously scrutinize the antifungal efficacy of our synthesized Cu(II) complex formulated as [Cu(L1)(L2)](ClO), where L1 represents ()-cyclohexyl-(pyridine-2-xlmethylene) methanamine and L2H denotes cinnamic acid, compared against a commercially available fungicide comprising 4% hexaconazole and 68% zineb.

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.

Experimental and molecular modelling demonstration of effective DNA and protein binding as well as anticancer potential of two mononuclear Cu(II) and Co(II) complexes with isothiocyanate and azide as anionic residues.

In the present study, one mononuclear Cu(II) [CuL(SCN)] (1) and one mononuclear Co(II) [CoLN] (2) complexes, with a Schiff base ligand (HL) formed by condensation of 2-picolylamine and salicylaldehyde, have been successfully developed and structurally characterized. The square planer geometry of both complexes is fulfilled by the coordination of one deprotonated ligand and one ancillary ligand SCN(1) or N(2) to the metal centre. Binding affinities of both complexes with deoxyribonucleic acid (DNA) and human serum albumin (HSA) are investigated using several biophysical and spectroscopic techniques.

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 .

Insight on Antifungal-Specific Potentiality of Ni(II) Complex against and Phytopathogens.

In an initiation to investigate a prospective bioactive compound, a mononuclear Ni(II) complex with N, N, and O donor Schiff base ligand was synthesized and characterized in the present study through FTIR, ESI-mass, and X-ray crystallographic diffraction studies. A slightly distorted octahedral geometry has been obtained for the Ni(II) complex from X-ray crystallographic diffraction studies. comprehensive biological studies show the antifungal specific efficiency of the complex against (AP1) and (F.

Structural and chemical insights into the prebiotic property of hemicellulosic polysaccharide from Santalum album L.

Hemicellulose was extracted by alkali treatment of de-pectinated cell wall material of Santalum album L. (sandalwood) suspension culture cells. The physicochemical properties and prebiotic activities of a purified major fraction of Hemicellulose-B, termed as HB-I, were investigated.

Combined theoretical and experimental insights on DNA and BSA binding interactions of Cu(ii) and Ni(ii) complexes along with the DPPH method of antioxidant assay and cytotoxicity studies.

This present study delineates the syntheses, detailed characterization and anti-proliferative potential against SiHa (cervical cancer cell) of two mononuclear complexes of Cu(ii) and Ni(ii) using a Schiff base ligand (L) derived from 2-hydroxybenzaldehyde and -methyl-propane 1,3-diamine. The crystallographic results show the centro-symmetric space group of orthorhombic nature () for Cu(ii) complex (1) where the central Cu(ii) has an inversion center symmetry with six co-ordinations resulting in a distorted octahedral geometry. Whereas, in complex (2), the two independent Ni(ii) atoms present in the special position within version symmetry and form a distorted geometry of octahedral nature with six coordinations.

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.

Solvent-regulated fluorescence off-on signaling of Ni(II) and Zn(II) with the formation of two mononuclear complexes with an ATP detection ability by Zn(II) assembly.

The current study shows that Schiff base HL, ()-2,4-dibromo-6-(((piperidin-2-ylmethyl)imino)methyl)phenol, can be used successfully as a selective chemosensor for Zn(II) and Ni(II) among several competing cations in purely aqueous and semi-aqueous media. Under UV light in methanol-water (9 : 1) HEPES buffer, the receptor gives its response by changing its color to cyan color in the presence of Zn(II) and to bluish cyan color in the presence of Ni(II). Surprisingly, the chemosensor can only reliably identify Zn(II) in a hundred percent aqueous medium by changing its color to light yellow.

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.

Spatially structured multi-wave-mixing induced nonlinear absorption and gain in a semiconductor quantum well.

We have studied two-dimensional absorption and gain spectrum in an asymmetric semiconductor triple-coupled-quantum-well (TCQW) nanostructure. Four subband transitions are coupled by using four coherent fields in a close-loop configuration to introduce cross-Kerr effect and four-wave-mixing (FWM) induced nonlinearity in achieving nonlinear absorption and gain profiles. Position-dependent absorption and gain are obtained by applying one, or two coherent fields in a variety of standing wave configurations including superposed field configuration in the standing-wave regime.

In Silico functional and phylogenetic analyses of fungal immunomodulatory proteins of some edible mushrooms.

Mushrooms are a well known source of many bioactive and nutritional compounds with immense applicability in both the pharmaceutical and food industries. They are widely used to cure various kinds of ailments in traditional medicines. They have a low amount of fats and cholesterol and possess a high number of proteins.

Biophysical insights into the binding capability of Cu(II) schiff base complex with BSA protein and cytotoxicity studies against SiHa.

Herein, we have explored the effects of chlorinated mononuclear Cu(II) complex upon binding with BSA protein (bovine serum albumin) and its anti-proliferative potentiality against SiHa cell. The complex was synthesized involving a Schiff base ligand having N,N,O donor centers and characterized by several spectroscopic studies. Structure, DFT studies and Hirshfeld surface (HS) analyses were identified using crystallographic computational studies.

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.

Response of Ancillary Azide Ligand in Designing a 1D Copper(II) Polymeric Complex along with the Introduction of High DNA- and HAS-Binding Efficacy, Leading to Impressive Anticancer Activity: A Compact Experimental and Theoretical Approach.

A new versatile azide-bridged polymeric Cu(II) complex, namely, [Cu(L)(μ-N)] (), was synthesized utilizing an N,N,O-donor piperidine-based Schiff base ligand ()-4-bromo-2-((2-(-1-yl)imino)methyl)phenol (), obtained the condensation reaction of 1-(2-aminoethyl) piperidine and 5-bromo salicylaldehyde. The single-crystal X-ray diffraction analysis reveals that complex consists of an end-to-end azido-bridged polymeric network, which is further rationalized with the help of a density functional theory (DFT) study. After routine characterization with a range of physicochemical studies, complex is exploited to evaluate its biomedical potential.

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.

Towards establishment of a plant-based model to assess the novel anti-cancerous lead molecule(s): An in silico, in vivo and in vitro assessment of some potential anti-cancerous drugs on Lathyrus sativus L.

The drug development process is one of the important aspects of medical biology. The classical lead identification strategy in the way of drug development based on animal cell is time-consuming, expensive and involving ethical issues. The following study aims to develop a novel plant-based screening of drugs.