Spectroanalytical Techniques Research Articles

Influence of Pyridine Entangled Novel Hybrid Quinoxaline Spirane on the Fluorescence and Absorption Spectra of Biomolecules: Molecular Docking, Pharmacokinetic, and In-Vitro Biological Investigations.

Spectroanalytical techniques are extensively employed in contemporary research to characterize compounds and assess their biological activity. The β-lactam ring containing twenty novel spiro quinoxaline-pyridine heterocyclic compounds (A - T) were synthesized and characterized using 1H NMR, 13C NMR, FT-IR, and mass spectrometry. The compounds must interact with DNA to adequately assess their potential anticancer action. Thus, their binding affinities with calf-thymus (CT) DNA and bovine serum albumin (BSA) were evaluated using a UV-visible spectrophotometer. The Kb value of compound-DNA and compound-BSA was found in the order of 0.51-2.53 M- 1 and 0.11-2.03 M- 1, respectively. Furthermore, a fluorescence quenching study was also carried out using a fluorescence spectrometer to explore DNA/BSA binding, and a partial intercalation type of binding was suggested. MTT assay was performed to evaluate the anticancer activity of the compounds. A docking study of all the compounds was performed with DNA (1 BNA), BSA (4F5S), and topoisomerase II (3QX3) using autodock vina software. SwissADME and admetSAR, two online platforms, were used to assess the pharmacokinetic profile and determine the drug-likeness of the synthesized compounds.

Abutilon indicum-mediated green synthesis of NiO and ZnO nanoparticles: Spectral profiling and anticancer potential against human cervical cancer for public health progression

BackgroundIntegrating nanomedicines for targeted cancer treatment and pursuing medicinally valuable components from nature are crucial for sustainable, potent alternatives to synthetic drugs in combating fatal diseases like cancer. Hence, a green synthesis of nickel oxide (NiO NPs) and zinc oxide nanoparticles (ZnO NPs) has been carried out by using the leaf extract of medicinally important plant Abutilonindicum. This sustainable approach to medical developments not only reduces the environmental effect of standard synthesis methods and offers new options for novel cancer therapeutics, but it also advances public health by using natural resources in a sustainable manner. MethodsThe synthesized nanoparticles were characterized by employing spectro-analytical techniques like UV–vis, FT-IR, SEM and powder XRD. Synthesized nanparticles were evaluated in the human cervical cancer cells (HeLa). ResultsNi-O stretching vibrations were observed at 402 cm−1, whereas that of Zn-O stretching was observed at 409 cm−1in the FT-IR spectrum, confirming the formation of nanoparticles. The XRD pattern revealed the crystallite size range of 1.35–2.84 nm for NiO NPs and 7.71–56.80 nm for ZnO NPs. The morphology of the nanoparticles, as indicated by the SEM images, was rod-like for NiO NPs and rock-shaped for ZnO NPs. Further, the cancer cell growth inhibition activity of the nanoparticles was examined by MTT assay against human cervical cancer cells (HeLa) proliferation and compared with cisplatin. MTT assay elucidated the significant anticancer efficacy of the synthesized nanoparticles, showcasing low IC50 values of 29±0.5 µg/ml for NiO NPs and 32±0.7 µg/ml for ZnO NPs. Furthermore, the anticancer activity of the NiO NPs was investigated using the Trypan blue dye exclusion technique, emphasizing the pronounced cytotoxic impact of NiO NPs on cancer cell viability. The outcomes underscore the notable anticancer properties of plant extract mediated metal nanoparticles as promising contenders for advancing cancer treatment modalities.

Exploring dual-channel ion detection and theoretical insights: Chromone-based colorimetric receptor for Cu2+and its Zn(II)-complex as ultrasensitive fluorescent probe for Ag+ and Fe3+

Present article delineates the design and synthesis of a chromone-appended Schiff base (1) and its complexes with Zn(II) (2) and Cu(II) (3), which have been characterized by various spectro-analytical techniques i.e., elemental analysis, FTIR, 1H & 13C NMR, ESI-MS, UV−vis and fluorescence. Structures of 1 and 3 have also been elucidated using single crystal X-ray diffraction analysis. Compounds 2 showed significant effect in vitro cytotoxicity as compared to 1 Against MDA−MB-231 cell line. Interestingly, 1 serves as a chromogenic sensor for Cu2+ with exceptional selectivity whereas, 2 serves as an ultrasensitive fluorescent probe for Ag+ and Fe3+ in mixed aqueous−ethanol. The presence of Ag+ causes ratiometric change in the fluorescence spectral feature of 2 whereas Fe3+ induces ‘turn-off’ fluorescence in 2. Probe−analyte binding stoichiometry suggested by Job's plot analysis, ESI−MS and DFT studies, has been found to be 1:1 for 1 with Cu2+ and 2 with Ag+ whereas, 1:2 between 2 and Fe3+. Based on diverse analyses and binding constants, it is observed that 2 offers higher selectivity toward Ag+ over Fe3+. Limit of detection (LoD) of 1 for Cu2+ and 2 for Ag+ and Fe3+ have been found to be 2.33 nM, 22.4 µM and 2.05 µM, respectively. Complexes 2+Ag+ and 2+Fe3+ characterized by ESI−MS whereas DFT studies have been carried out to investigate the deeper bonding insights and provide support in our experimental investigations. Further, detection of Ag+ and Fe3+ has been practically accomplished in real water samples using probe 2.

Thiazole-based metalloligands and their heteroleptic MOFs: Chromogenic and fluorometric detection of tryptophan and Z-l-phenylalanine using Cu(II)-complex and Cu(II)-Zn(II) MOF

Two thiazole-containing metalloligands based on the Cu(II) (P1) and Zn(II) (P2) comprising 2-(2-Pyridyl)-4-methylthiazole-5-carboxylic acid (HL1) and their extended heteroleptic metal-organic frameworks (MOFs) (CP1-CP2) have been prepared and further explored toward sensing. These compounds have been characterized through various spectro-analytical techniques, including elemental analysis, FT-IR, ESI-MS, SEM with EDX, PXRD, TGA, DSC/DTG, UV/vis and fluorescence spectroscopy. Structure of P1 has been confirmed by X-ray single crystal analysis. These compounds have been examined as chromogenic and fluorescent probes toward a series of amino acids wherein, P1 and CP1 showed highly selective chromogenic changes and fluorescence enhancement with Z-l-phenylalanine, respectively in aqueous-DMSO media. Notably, the association constant and detection limit were determined to be 2.25 × 105 M−1, 7.0 × 105 M−1 and 5.88 ppb, 0.39 ppb, respectively. Job's plot analysis, MALDI-TOF mass spectrometry and HRMS studies suggested the plausible interaction/ binding of Z-l-phenylalanine with P1 and CP1.

Effect of ruthenium(II) complexes on MDA-MB-231 cells and lifespan/tumor growth in gld-1mutant, Daf-16 TF and stress productive genes: A perspective study

Pincer type coumarin based N-substituted semicarbazone ligands HL1–4 and their corresponding ruthenium(II) complexes (1–4) were synthesized, analyzed and confirmed by various spectro analytical techniques. The molecular structure of the ligand HL3 and complex 3 was confirmed by single crystal X-ray diffraction analysis. The stoichiometry of complexes 1, 2 and 4 was confirmed by high resolution mass spectroscopy (HRMS). The binding affinity of the compounds with CT-DNA (Calf Thymus DNA) and BSA (Bovine Serum Albumin) was established by absorption and emission titration methods. The results of In vitro cytotoxicity showed the significant cytotoxic potential of the complexes against MDA-MB-231 cells (TNBC- Triple-negative breast cancer). Among the complexes, 1 and 4 have shown appreciable results. Further, antimigratory activity against the MDA-MB-231 cells was studied for the complexes 1 and 4. The percentage cell cycle arrest, apoptosis and necrosis were explored by flow cytometry. The in vivo anti-tumor activity of the complexes 1 and 4 using C. elegans as model organism was established by using the tumoral C. elegans strain JK1466 (gld-1(q485)), which bears a mutation in the gld-1 tumor suppressor gene. We have determined the effect of our complexes on tumor gonad reduction and found to be non toxic to the JK1466 worms and they have prolonged their mean lifespan with potential antioxidant ability by overcoming stress responses. Overall, our study reported herein demonstrated that the complexes 1 and 4 could be established as potential metallo-drugs substantiating further exploration.

N-acetyl-PABA@Cu(II) supported on Fe3O4 as the new heterogeneous catalytic system to assist the MCR derived synthesis of 2,2-dimethyl-2H-[1,3]dioxino[4,5-b]pyrrol-4(7H)-ones heterocyclic scaffolds

The present work elicits the synthesis of 2,2-dimethyl-2H-[1,3]dioxino[4,5-b]pyrrole-4(7H)-ones derivatives catalyzed by heterogeneous Fe3O4 magnetic nanoparticles supported N-acetyl-PABA@Cu(II), which address the limitations of traditional organic synthesis approaches in terms of sustainable and efficient, resulting in improved yields, higher selectivity with no waste. The decorum embraces four-component reactions (4CRs) of amines, aldehydes, meldrum’s acid, and nitromethane facilitated by Fe3O4-N-acetyl-PABA-Cu(II) in the presence of ethanol (CH3CH2OH) as an ecologically benign solvent under ultrasonic irradiation at room temperature. Outstanding conversion rates and selectivity were attained by the heterogeneous catalyst through great catalytic performance. The simple work-up, easy catalyst recovery, and no base or additional activators were required. Characterization of the structures of synthesized compounds and catalysts was corroborated through different spectroanalytical techniques viz; FTIR, 1H &13C NMR, Mass elemental analyses, Energy-Dispersive X-ray Spectroscopy (EDX), Field-Emission Scanning Electron Microscope (FE-SEM), Powder X-ray Diffraction (XRD), Thermal Gravimetric Analysis (TGA), Differential Thermal Analysis (DTA), Particle size analysis and Zeta potential.

Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking

Herein, a new Schiff base (BHDPP) derived from 4-aminophenazone has been synthesized and comprehensively characterized by various spectroanalytical techniques like, CHN aalysis, FT-IR spectroscopy, NMR (1H and 13C) spectroscopy, UV–visible spectroscopy, TGA/DSC, and single crystal X-ray diffraction (SC-XRD) analysis. The results show that the Schiff base was non-planar and intramolecular OH⋯N bonding stabilizes molecular configuration. The supramolecular assembly was established by numerous intermolecular interactions, which were additionally explained in terms of inter-atomic contacts by Hirshfeld surface analysis (HSA) and the energy of these interactions was calculated at B3LYP/6–31G(d,p) electron density level. The UV-visible and IR spectroscopic features of the molecule were investigated by DFT to assign the electronic transitions and fundamental normal mode. Furthermore, molecular docking studies were executed to find out the behaviour of binding of BHDPP with cyclin-dependent kinase 2 and human papillomavirus type 16 E7 proteins. The high binding affinity between BHDPP and these proteins indicates its potential as a therapeutic agent.

Anticounterfeiting Feature of a Writable and Self-Erasable Ni(II)-Metallogel Pad via Fluorescent "Turn-On" Detection of Cyanide.

A Schiff base 5-(2-hydroxy-3-methoxybenzylidieneamino)-1-H-imidazole-4-carboxamide (HL) comprising multibinding sites has been synthesized with the aim of fabricating a supramolecular gel. The gelator HL was characterized by FT-IR, 1H & 13C NMR, and ESI-MS techniques and also formed a [Ni(L)2] complex. The gelation property of HL was investigated with various metal ions, wherein Ni(II) selectively forms a mechanically and thermally stable supramolecular metallogel (MG) in the presence of a triethylamine base in DMF-MeOH media. Characterization of MG was accomplished with different spectro-analytical techniques such as FT-IR, ESI-MS, powder-XRD, SEM, rheological investigations, UV/vis, and fluorescence. The gelator HL displays moderate emission upon addition of Ni2+ and gives "turn-off" fluorescence output by forming the complex [Ni(L)2] (MG) due to the chelation-enhanced quenching of fluorescence (CHEQ). Job plot and ESI-MS data suggested a 2:1 stoichiometry between HL and Ni(II) in MG. Further, MG exhibited highly selective and ultrasensitive "turn-on" fluorescence signaling with CN- in the background presence of several cations and anions. The limit of detection (LoD) of MG was determined to be 6.9 × 10-9 M for CN- using the fluorescence technique. Notably, MG behaves as a fluorescent writable pad material explicitly with CN- under 365 nm UV light but not under ordinary light and the fluorescent text is self-erased after 15 min. Hence, MG can be used as a metallogel pad in the presence of CN- to communicate secret messages. Overall, the present work explores the fabrication of a thermo- and mechanostable Ni(II)-metallogel (MG), which selectively and ultrasensitively detects CN- both in the solution phase and in the gel form, wherein MG behaves as a writable and self-erasable pad with anticounterfeiting features for practical applications.

Recent applications of tetramethylammonium hydroxide (TMAH) in the sample preparation for elemental analysis by spectroanalytical techniques

Application of tetramethylammonium hydroxide for the treatment of samples prior to elemental analysis over the last five years is approached in this review article. Characteristics and properties of this reagent are described for a better understanding of the treatment process. Its effect on analyte measurements performed by atomic spectrometry techniques (flame and graphite furnace atomic absorption spectrometry, atomic fluorescence spectrometry, inductively coupled plasma optical emission spectrometry and, inductively coupled plasma mass spectrometry) is discussed, mainly the possibilities of physical interferences. Ways of using the reagent in sample preparation, such as incubation at room temperature, use of ultrasound energy, microwave energy, among others, will be discussed, in addition to the use of the reagent in speciation and nanoparticles analyses. Tetramethylammonium hydroxide has proven to be a viable alternative in the treatment of samples that can improve the performance of methods based on atomic spectrometry in the determination of elements of great interest to society.

Direct solid sample analysis of low-cost jewelry using spectroanalytical techniques: exploratory chemical data evaluation and metal migration with synthetic sweat.

Humans have used jewelry for a long time. Initially, this habit had religious purposes for individual protection, then it became a compliment accessory to noble appearance until its popularization with production using cheaper and potentially toxic chemical elements. Therefore, the health of people of low social status has been compromised in such a way that a big part of the metals present in these accessories are potentially toxic. In this regard, with the proposition of legislation limiting these elements' concentrations, several analytical techniques have been used to study their determinations; laser-induced breakdown spectroscopy (LIBS) direct analysis of solids has been highlighted in the past years due to many advantages in several areas. In this study, LIBS and energy dispersive X-ray fluorescence (ED-XRF) were implemented in low-cost jewelry analyses. Then, an exploratory data analysis was carried out using chemometric tools. Finally, the migration of these elements to synthetic sweat was studied to verify its contact with human organisms, and inductively coupled plasma optical emission spectrometry (ICP OES) was employed for the determination of Al, Cd, Cr, Cu, Fe, Mg, Mn, Ni, Pb, Sb, Sn, and Zn.

Bis(pyrazolyl)methane supported cobalt (II) complexes as sensitizers in dye-sensitized solar cells

A series of eight cobalt(II)-based dyes was synthesised using pyrazole and bis(pyrazolyl) methane derivatives. The new dyes were equipped with suitable anchoring functionalities, such as, carboxylic acid or thiocyanate groups, either on the ligand backbone or as a co-ligand to the metal center. All the synthesized compounds were characterized by various spectro-analytical techniques. The HOMO and LUMO energy gap of the dye molecules were determined theoretically by using B3LYP method. The opto-electronic and electrochemical properties of the dyes were analyzed by UV–visible spectroscopy and cyclic voltammetry studies respectively. The photo sensitizing capacity of all the synthesized cobalt-complexes was determined with a help of solar cell constructed using dye-TiO2 coated FTO anode, platinum coated FTO cathode and an iodine based redox mediator. Among the tested compounds, complexes C8 and C9 which contain carboxylic anchoring groups exhibited the best performance.

Substrate-Driven Electrocatalysis of Natural and Earth-Abundant Pyrite Towards Oxygen Evolution Reaction

The fabrication of an economical, earth-abundant, environment-friendly, and highly efficient electrocatalyst for anodic oxygen evolution reaction (OER) in the electrolysis of water is essential for sustainable energy conversion and storage technology. Among the various transition metal-based electrocatalysts, iron-based electrocatalysts are well-known for their catalytic behavior due to their effective redox activity, abundance, and low toxicity. Pyrites are the most prevalent Fe-containing minerals in the earth's crust, but their use as an electrocatalyst for oxygen evolution reaction (OER) has received little attention though their synthetic counterparts have shown better activity. Herein, the naturally occurring pyrite (FeS2) on Ni foam is evaluated as a dynamic electrocatalyst towards OER in alkaline media. Various spectro-analytical techniques have been used to confirm the chemical and physical characteristics of earth abundant pyrite. The pyrite-coated nickel foam exhibited an extraordinarily superior catalytic activity for OER with overpotential of 203 and 315 mV at current densities of 10 mA∙cm−2 and 50 mA∙cm−2, respectively in 1.0 M potassium hydroxide (KOH) electrolyte at a scan rate of 5 mV∙s−1. Meanwhile, the benchmark precious iridium oxide (IrO2) on nickel foam demonstrated an overpotential of 322 and 430 mV for OER at 10 and 50 mA∙cm−2, respectively. It's important to note that the catalyst used is a natural pyrite with some additional constituents in small quantities. Therefore, the analysis revealed the presence of carbon (C), silicon (Si) and oxygen (O) in addition to FeS2. This composition, along with the synergistic behavior of nickel ions from the nickel foam, likely contributes to the enhancement in catalytic activity observed. The pyrite on carbon substrate, did not exhibit the same impressive OER activity as like on Ni foam, emphasizing the significance of the substrate-dependent performance. Nevertheless, on the nickel foam, natural pyrite displayed the lowest overpotential, Tafel slope, and better stability for OER. Hence, on Ni foam substrate, earth-abundant, low-cost, stable, and efficient pyrite-based catalyst augmented by synergistic interactions with nickel ions, may hold great promise for advancing the field of water electrolysis and facilitating cleaner energy production and conversion.

Hybrid cobalt phthalocyanine polymer as a potential electrocatalyst for hydrogen evolution reaction

In this work, simple, novel, eco-friendly, low-cost and highly-active cobalt oxytyramine phthalocyanine polymer, poly[CoOTPc] is synthesized and characterized with various spectro-analytical techniques to demonstrate the successful construction of poly[CoOTPc]. In order to enhance the conductivity and electrocatalytic performance of poly[CoOTPc], an organic-hybrid composite with Ketjen-Black (KB) is prepared in different ratios and their activity was assessed towards hydrogen evolution reaction (HER). The linear sweep voltammogram of organic-hybrid composite (3.5:1.5 ratio of polymer to KB) exhibited least overpotential of −79 mV at −10 mA cm−2 current density towards HER in 0.5 M H2SO4 with a Tafel slope closer to the standard catalyst (Pt/C) both in lower and higher overpotentials. In addition, lower charge-transfer resistance is noticed at the hybrid catalyst and is comparable with the standard catalyst suggesting that the designed poly[CoOTPc]+KB organic-hybrid composite is one of the superior, low-cost electrocatalyst towards HER with excellent stability and efficiency for the large-scale integrated green energy systems.

Bivalent Metal Chelates with Pentadentate Azo-Schiff Base Derived from Nicotinic Hydrazide: Preparation, Structural Elucidation, and Pharmacological Activity.

Azo-Schiff base ligand (N'-((E)-2-hydroxy-5-((E)-(2-hydroxyphenyl)diazenyl)benzylidene)nicotinohydrazide) and its Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Pd(II) chelates were prepared and elucidated. The geometrical structures of the prepared chelates were characterized by several spectroanalytical techniques and thermogravimetric analysis. The obtained data revealed that the chelates have (1M:1L), (1M:2L), (1M:3L), and (1M:4L) molar ratios. The infrared spectra displayed that the H2 L ligand behaves in a pentacoordinate fashion in chelates of Mn(II), Ni(II), and Cu(II) ions. However, in Zn(II) and Pd(II) chelates, the ligand is coordinated as a tetradentate species (NONO) through nitrogen atoms of azomethine and azo groups as well as oxygen atoms of phenolic hydroxy, and carbonyl groups. Besides, it was concluded that the oxygen atoms of carbonyl and hydroxy groups along with the azomethine nitrogen atom of the ligand are bounded with Co(II) ion in metal chelate (2). According to the measured molar conductance values, the chelates of Cu(II), Zn(II), and Pd(II) are weak electrolytes, but Mn(II), Co(II), and Ni(II) chelates are ionic. The azo-Schiff base ligand and its prepared metal chelates were tested for their antioxidant and antibacterial properties. The Ni(II) chelate was found to be considered an effective antioxidant agent. In addition, the available antibacterial data suggest that the Ni(II) and Co(II) chelates may be employed as inhibitor agents against Proteus vulgaris, Escherichia coli, and Bacillus subtilis bacteria. Furthermore, the data showed that, in comparison to the ligand and other metal chelates, copper(II) chelate (4) exhibited higher action against Bacillus subtilis bacteria.

Ternary Cobalt (II)-Metformin-Glycine/Histidine/Proline Complexes: Multispectroscopic DNA, HSA, and BSA Interaction and Cytotoxicity Studies.

The synthesized water-soluble ternary complexes [Co(met)(gly)(Cl)2] (1), [Co(met)(hist)(Cl)2] (2), and [Co(met)(pro)(Cl)2] (3), (met = metformin, gly = glycine, hist = histidine, and pro = proline) were evaluated using spectro-analytical techniques, and the stereochemistry of the complexes was determined to be octahedral. UV-Vis absorption, competitive DNA-binding experiments using ethidium bromide (EB) by fluorescence, fluorescence emission studies, viscosity studies, and gel electrophoresis techniques were all employed to explore the binding characteristics of the cobalt (II) complexes with CT-DNA and groove-binding mechanism established. The salt-dependent association of the complexes to CT-DNA was investigated using UV-Vis spectrophotometric analysis. The association of the cobalt (II) complexes with BSA and HSA was explored by utilizing UV-Vis absorption and fluorescence spectroscopy approaches. The findings show that the complexes exhibit adequate capacity to quench BSA and HSA fluorescence and that the binding response is mostly a static quenching mechanism. The cytotoxicity of the complexes has also been appraised with the human breast adenocarcinoma cell lines (MCF-7) and (MDA-MB-231) by utilizing the MTT assay. For each cell line, the IC50 values were computed. In both cell lines, all the complexes were active.

Facile Green Synthesis of Cinnamomum tamala Extract Capped Silver Nanoparticles and its Biological Applications

Abstract The plant mediated biogenic synthesis of nanoparticles is of magnificent concern due to its eco-benign and single pot nature. Here, Cinnamomum tamala (C. tamala) aqueous leaf extract was utilised for the silver nanoparticles’ (Ag NPs) synthesis. The phytoconstituents in the leaf extract were analysed by standard methods. These metabolites, especially carbohydrate polymers reduce Ag ions to Ag NPs accompanied by a reddish-brown coloration of the reaction mixture. The visual observation of intense brown colour is the first indication of the formation of Ag NPs. Various spectro-analytical techniques further characterise the Ag NPs. The green synthesised spherical Ag NPs were crystalline with an average size of 38 nm. The Ag NPs were scrutinised for antioxidant, antimicrobial and cytotoxic activity and obtained good results. The free radical scavenging was studied by 2, 2-Diphenyl-l-picrylhydrazyl (DPPH) assay. The antibacterial activity of Ag NPs was assessed against human pathogens, and it shown to have good antibacterial potency against a wide spectrum of bacteria. The cytotoxic activity against HEK-293T (human embryonic kidney) cell line was evaluated by 2,3-bis-(2-methoxy-4-nitro-5-sulfophenyl)-2H-tetrazolium-5-carboxanilide (XTT) assay. These potent biological activities enable C. tamala capped Ag NPs to be suitable candidates for the future applications in various fields, predominantly clinical and biomedical.

Design, synthesis and screening of indole acetic acid-based tri-azo moieties as antioxidants, anti-microbial and cytotoxic agents.

Multidrug resistance and infectious disease have enormous spread despite drug discovery and development advancements. 1, 2, 4 -triazoles have been extensively studied, playing an imperative role in many pathologic conditions. A series of Schiff base triazoles; derived from Indole -3- acetic acid with substituted Benzaldehydes (5a-5g) were designed, synthesized, and evaluated through various Spectroanalytical techniques. SwissADME was used to assess physicochemical properties and pharmacokinetic drug-likeliness behavior. (5a-5g) were evaluated for their varied biological potential through antioxidant, antimicrobial, enzyme inhibition, and cytotoxic evaluation. Schiff bases express drug-like nature as they follow Lipinski's rule of five. 5b showed good antioxidant potential in total antioxidant capacity (TAC) and total reducing power (TRP) assays and was most active in the library in % free radical scavenging assay (%FRSA), showing 32% inhibition at 50μg/mL concentration. Compounds showed antibacterial activity against various tested strains. 5e and 5f showed a minimum inhibitory concentration (MIC) value of 3.12μg/mL for P.aeruginosa and K.pneumoniae, respectively. In the antifungal assay, only 5e inhibited one strain with a zone of inhibition >6mm. These synthetic molecules possess good cytotoxic potential in the Brine Shrimp Lethality screening; 5c, 5d, and 5f exhibited LC50 =5.7μg/mL. In the protein kinase inhibition assay, 5a, 5b, and 5g demonstrated inhibitory potential, showcasing the zone of inhibition as 7.5-10.5mm for the bald one and 6-7.5 for the clear zone. These findings suggest that the compounds have antibacterial and cytotoxic potential, and there is a chance for further research and development in this area.

One-pot strategy to synthesize seven–membered 1,4-diazepine heterocyclic scaffolds assisted by zinc oxide nanoparticles as heterogeneous catalytic support system

The present paper elicits the zinc oxide nanoparticles-assisted synthesis of a new series of seven-membered 1,4-diazepine heterocyclic compounds as potent lead scaffolds. Structures of synthesized compounds were corroborated using spectroanalytical techniques viz, FT-IR, 1H, 13C NMR, Mass, and elemental analysis. Also, Field emission scanning electron microscopy (FE-SEM), Transmission electron microscopy (TEM), Energy dispersive x-ray analysis (EDAX), powder X-ray diffraction (PXRD), and Fourier transform infrared spectroscopy (FT-IR) were used to establish the structure and morphology of the synthesized nanocatalyst. The clean workup procedure, high to excellent yields, relatively short reaction times, and high atom economy are the incredible advantages associated with the protocol.

Synthesis, crystal structure, Hirshfeld surface analysis, DNA binding, optical and nonlinear optical properties of Schiff bases derived from o-aminophenol

The current work focuses on the synthesis of the two new Schiff base ligands derived from o-aminophenol named 2-[(E)-(3-chlorophenyl)methylidene]amino-phenol (2AP3Cl) and 4-Chloro-2-(E)-[(2-hydroxyphenyl)iminio]methyl-phenolate (2AP5Cl). The synthesized Schiff bases were characterized by different Spectro analytical techniques like CHN, FT-IR, and NMR (1H and 13C) analysis. Moreover, a single crystal X-ray diffraction (SC-XRD) study was carried out for both compounds, which inferred that 2AP3Cl and 2AP5Cl adopted enol and keto tautomeric forms, respectively. The supramolecular assembly with respect to strong and comparatively weak non-covalent interactions was explored by Hirshfeld surface analysis. The interaction energy between molecular pairs, energy frameworks, and void analysis was performed to further investigate the crystal packing environment. Both compounds were screened for their DNA binding abilities. Moreover, quantum chemical methods were applied to study the electronic structure, linear and nonlinear optical (NLO) polarizabilities of the synthesized Schiff bases. The 2AP3Cl and 2AP5Cl molecules exhibited good NLO hyperpolarizability of 9.62 × 104 and 7.90 × 104 au., respectively. The calculation of molecular electrostatic potentials, 3-D visualization of frontier molecular orbitals, and their orbital gaps were also studied. Overall, reasonably good third-order NLO response properties were calculated, which show a decent potential of synthesized compounds for their potential for NLO applications.

Potential enzyme inhibitor triazoles from aliphatic esters: Synthesis, enzyme inhibition and docking studies

Enzyme inhibitors are vital aspects for studying enzymes and are employed as drugs to treat certain disorders, thus implying pivotal role in drug discovery. In the current study, a series of triazole compounds 4(a-o) were synthesised to explore their inhibitory potential against α-glucosidase and urease enzymes. These derivatives with dichlorophenyl substituents were prepared by cyclization of thiosemicarbazides and their structures were confirmed through spectroanalytical techniques. The in vitro biological screening revealed that the compounds 4a, 4b, 4k, 4l, 4m, 4o having IC50 values of 121.09 ± 1.25, 137.22 ± 0.22, 110.4 ± 2.4, 114.79 ± 1.1, 146.72 ± 1.29, 94.21 ± 0.15 [µM] respectively, exhibited good potential α-glucosidase inhibition, in comparison to Acarbose: IC50 51.23 µM, while the compounds 4a, 4b, 4c, 4k, 4l, having IC50 values of 48.52 ± 0.39, 52.22 ± 1.37, 60.98 ± 0.34, 37.06 ± 0.51, 38.66 ± 1.7 [µM] respectively exhibited good potential for urease inhibition near to standard(Thiourea: IC50 24.14 [µM]). These in vitro findings were accompanied furtherby molecular docking simulations, which revealed significant binding interactions of the synthesized derivatives within the active sites of the enzymes.