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Evaluation of 14-(p-tolyl)-14H-dibenzo[a,j]xanthene as a highly efficient organic corrosion inhibitor for mild steel in 1 M HCl: Electrochemical, theoretical, and surface characterization
No full textCorrosion of mild steel, particularly in acidic environments such as hydrochloric acid (HCl), remains a critical issue due to its impact on material durability, economic costs, and safety concerns. This study introduces 14-(p-tolyl)-14H-dibenzo[a,j]xanthene (ZM5), a novel and highly effective organic corrosion inhibitor, to mitigate this challenge. Employing advanced electrochemical techniques: electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP), we evaluated ZM5’s performance in a 1 M HCl solution, revealing an impressive inhibition efficiency of 94.7 %. Surface characterization using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) further confirmed the formation of a robust protective film on the steel surface, shedding light on ZM5’s adsorption mechanisms. Complementing the experimental findings, Density Functional Theory (DFT) simulations provided theoretical insights into the anti-corrosion mechanism of ZM5, aligning well with observed results. These findings underscore ZM5's potential as a highly promising corrosion inhibitor for industrial applications, effectively enhancing the corrosion resistance of mild steel in aggressive environments
Head of State Immunity and the Pursuit of Global Justice: The ICC Paradigm in International Legal Landscapes
No full textThe notion of ‘Immunity’ is rooted in the concept of sovereign equality among states, this intended to enable heads of state to execute their duties without the encumbrance of legal proceedings. However, a contentious discourse surrounds the question of whether sitting heads of state should enjoy immunity from prosecution for egregious international crimes such as genocide, crimes against humanity, and war crimes. This paper delves into the intricate realm of Head of State immunity in international law, a principle designed to shield sitting heads of state from prosecution or legal actions in foreign jurisdictions. The establishment of the International Criminal Court (ICC) has significantly challenged the conventional understanding of head of state immunity, presenting a potent mechanism for holding individuals accountable for international crimes. The ICC's jurisdiction extends to crimes committed by heads of state and government, thereby emphasizing the imperative of accountability for international transgressions. The substantive scope of international criminal law encompasses offenses such as genocide, crimes against humanity, war crimes, and the crime of aggression. The evolution of international criminal law has been shaped by law-making processes that challenge the conventional positivistic state-centric perspective of international law. In light of these developments, this paper critically examines the delicate balance between upholding sovereign equality and ensuring accountability for international crimes within the evolving landscape of international law
Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies
No full textThe diverse pyridine analogues have been reported to display a wide range of biological and pharmacological properties. In our present work, novel 5-methyl-N-(4-methylpyridine -2-yl)-4,5,6,7 tetrahydrothiazolo [5,4-c]pyridine 2-carbaxamide was synthesized and characterized using various spectroscopic techniques such as FTIR and UV–visible. The molecule was optimised using Density functional theory (DFT) based B3LYP calculations with the basis set 6–311 G(d,p). The global reactivity descriptors, HOMO-LUMO orbitals of the molecule were discussed. To evaluate the chemical reactivity and charge distribution, molecular electrostatic potential was carried out. Further, Natural bond orbital analysis (NBO) was determined to study the charge delocalization and hyper conjugative interactions of the molecule. Topological analysis of the compound revealed the information regarding the various intramolecular interactions. In molecular docking study, the inhibitory potential of the molecule was evaluated against the E.coli enzymes. The carbonyl group in the compound play a very significant role in antibacterial activity. To study the behaviour of novel compound in living organism and to calculate the physiochemical properties, ADMET analysis was carried out using SwissADME tool. Toxicity was determined by pkCSM online software. Further molecular dynamics studies were performed and the results indicated a good binding affinity of the ligand with the protein during the simulation period of 50 ns
Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase
No full textAIDS, caused by human immunodeficiency virus (HIV) is persistent on being one among the deadliest disease of all time. It destroys the immune system of the body and there is currently no effective cure for this. In this regard, in continuation to our studies on green catalysts, more efficient, constructive, and environmentally sustainable protocols for the synthesis of xanthene and its derivatives as HIV Reverse Transcriptase inhibitors were developed with the use of biocatalyst via baker's yeast that explores a viable approach on expanding environmental challenges and enlightens the superiority and exclusivity of this protocol. The current approach manifests numerous notable advantages that include ease of preparation, handling and benignity of the catalyst, low cost, green reaction conditions, facile workup, excellent yields (87–96 %) with extreme purity. The title compounds were docked on the crystal structure of a catalytic complex of HIV-1 reverse transcriptase (PDB: 1RTD). The C-score values achieved in the range 6.68–3.05 suggest that docking analysis was propitious signifying the review of all the forces of interaction between the ligand and the protein. The crystal studies and DFT analysis of compound 3d correlate the optimized geometrical features with empirically accessible XRD data
GC-MS profiling and efficacy of Crotalaria ramosissima Roxb. leaf extracts in controlling termite, Odontotermes obesusH. A. LANCHANA1, S. BASAVARAJAPPA2 and RAJKUMAR H. GARAMPALLI1*1Department of Studies in Botany, University of Mysore, Manasagangotri, Mysore – 570006, Karnataka, India2Department of Studies in Zoology, University of Mysore,Manasagangotri, Mysore – 570006, Karnataka, India*Corresponding author E-mail: [email protected] aromatic plants and their extracts have been used to control pests since ancient times and from historical sources it is evident that, in Europe and other countries aromatic plants are used particularly in grain storage rooms during post-harvest time (Pavela, 2016). Plant extracts are used for many beneficial activities and pest control is one of them. Plants and insects co-evolved with different survival strategies, resulting in the development of an elegant defence mechanism in which active metabolites are released in response to herbivores from specific structures which are toxic, repellent, or anti-nutritional to some animals and humans (Rani & Jyothsna 2010). Plant volatile compounds are used specifically for insecticidal purposes (Hare, 2011). Plant metabolites such as alkaloids, phenolics, terpenoids, tannins, saponins, proteinase inhibitors and oxidative enzymes, affect growth and have synergistic effects in the digestion and metabolism of insects (Hanleyet al., 2007). Phytohormones such as jasmonic acid, salicylic acid, and ethylene are known to induce disease resistance in plants by blocking neurotransmitter channels in insects and retard their growth (Duffey & Stout, 1996).Around 93 species of the Crotalaria genus are distributed in India (Subramaniam & Pandey 2014), which is primarily used for hemp, fibre, green manure, animal feed (forage) and also as ethnomedicine for skin diseases (Tirkey,2006). Pyrrolizidine alkaloids (PAs) found in the Crotalaria genus plant roots, leaves, flowers, fruits, and seed have been identified as a source of contaminants in food and beverages causing hepatotoxicity in animals and central nervous system problems in humans (Pearson, 2001). C. ramosissima is found only in the Indian Peninsula region and distributed in open, dry deciduous forests; it does not occur in the Western Ghats (Subramaniam & Pandey, 2014; Subramaniam et al., 2015; Thomas et al., 2012). Village people use it for foraging and as pest control in grain storage rooms. C. ramosissima flowers are already reported for flavanone, crotaramosmin, trimethoxychalcone, and essential oil major component like sesquiterpenes. However, their biological activities are not known (Khalilullah et al., 1992; Rao & Narukulla, 2007).494
No full textCrotalaria ramosissima Roxb. is a Fabaceae family genus that prolifically grows as a weed in southern regions of India and is known for insect-repellent activity. The purpose of the current study is to assess the efficacy of anti-termite activity of the different solvents extracts and formulations of C. ramosissima against Odontotermes obesus which is prevalent in the south dry zone that destroys 10% of crops and wood on an average by feeding. The extracts showed anti-termite efficacy by No-choice bioassay method where the ethyl acetate extract showed highest termite mortality rates of 24.23±1.51%, 43.93±1.51%, 74.23±1.51% at 12, 24, 36h time intervals and methanol extract showed 16.66±1.51%, 30.29±4.00%, 54.54±2.62% at 12, 24, 36 h time intervals. The TLC analysis of ethyl acetate extract resulted in three bands which were separated through column chromatography and named Fraction-1, Fraction-2, and Fraction-3 and upon further investigation Fraction-3 showed maximum mortality rate of 81.81±2.62% at 36 hrs of time interval with a lethal concentration (LC-50) 248.44mg/ml. The GC-MS profiling of fraction-3 led to the identification of compounds viz. 1,2-benzenedicarboxylic acid, 1,2,4-oxadiazole, 3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenyl)ethyl, phenmethylamine-2-acetoxy-n,n-bis[2-(benzoimid-2-yl)ethyl], and 9-octadecenoic acid (z)-2-hydroxyethyl ester and phenol, p-(1-ethyl-1-methylbutyl.These results may aid in the synthesis of novel effective bioactive compounds that needs to be explored for their toxicity against insects, as was enlightened in the current stud
Disulfonamide Piperazine Derivatives: Synthesis, Characterization, Crystal Structures Studies, and Evaluation of Cell Proliferation Activity
Get PDFIn the present study, disulfonamides piperazine derivatives were synthesized by Hinsberg reaction of various sulfonyl chlorides with 2-(piperazin-1-yl)ethanamine and evaluation their cell proliferation activity. All the synthesized compounds were characterized by 1H, 13C NMR, mass spectrometry and X-ray crystallographic techniques. X-ray diffraction studies revealed that the central piperazine ring and two terminal substituted sulfo-nyl phenyl rings joined by sulfonamide linkage are present in every structure. The cell proliferation activity of synthesized compounds was measured on human buccal mucosa oral fibroblast primary cell lines. Among the synthesized compounds, 4-nitro-N-(2-{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}ethyl)benzenesulfonamide, 4-(trifluoromethyl)-N-[2-(4-[4-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)ethyl]benzenesulfonamide and 2-nitro-N-(2-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}ethyl)benzenesulfonamide showed potential activity against tested cell lines
Novel series of hydrazones carrying pyrazole and triazole moiety: Synthesis, structural elucidation, quantum computational studies and antiviral activity against SARS-Cov-2
No full textThe novel series of hydrazones carrying both pyrazole and triazole moiety were synthesized and characterized using single crystal X-ray diffraction studies. It is found that the compound crystallizes in the triclinic system in the space group P1̅. Hirshfeld analysis was carried out to visualize the noncovalent intermolecular interactions which are responsible for molecular packing in the crystal. Further, density functional theory (DFT) calculations were used to calculate optimized molecular structure, stability, and a few of the quantum chemical parameters. Derived results are in good agreement with the experimentally obtained results. Analysis of frontier molecular orbitals (HOMO and LUMO) and their energy gap of the optimized structure revealed that the compound is stable in the gaseous state. Molecular electron densities, and electrostatic potential maps provide the reactive site and charge distribution of triazole group. Quantum theory of atoms in molecules (QTAIM) and reduced density gradient (RDG) analysis were carried out to explore the weak interactions present in the molecule. In addition, the synthesized compound was investigated as an inhibitor for SARS CoV-2 protease using in-silico molecular docking analysis to understand the mode of binding. The docking results showed the good binding score with Mpro protease 6LU7. Further, molecular dynamics (MD) were carried out for the best hit docked complexes
Enhancing copper corrosion resistance in highly caustic environments: Evaluation of environmentally friendly inorganic inhibitors and mechanistic insights
No full textDuring this study, two inorganic glasses materials with chemical compositions of (1−x) (2Bi2 O3 ⋅B2 O3)–x BaO (with x=0.2 (BiB-Ba0.2) and x=0.6 and (BiB-Ba0.6)) were synthetized characterized and investigated as viable, ecofriendly, and sustainable inhibitors to mitigate copper corrosion in a highly caustic solution containing 0.5 M H2SO4 solution. To evaluate inhibition processes, several techniques were employed, including potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), X-ray diffraction (XRD), Fourier transforms infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), and atomic force microscopy (AFM). Furthermore, the results show that the two inhibitors studied, BiB-Ba0.2 and BiB-Ba0.6, have higher corrosion inhibition efficiencies at the optimum concentration (10−3 M), reaching 91.2 % and 90.8 %, respectively. Moreover, these findings suggest that the two inorganic compounds elaborated possess inhibitors of mixed types. Copper oxide (Cu2O) production is markedly delayed when the two inhibitors are added to the acid medium, according to the findings of the XRD, FTIR, SEM/EDS, and AFM investigations. This outcome is explained by the development of a shield that lessens surface damage to copper metal, producing a smoother surface morphology
Electrifying waste textiles: Transforming fabric scraps into high-performance triboelectric nanogenerators for biomechanical energy harvesting
No full textTextiles are an integral part of daily life globally, but their widespread use leads to significant waste generation. Repurposing these discarded fabrics for energy harvesting offers a sustainable solution to both energy demand and textile waste management. In this study, Textile-based Triboelectric Nanogenerators (T-TENGs) were developed using recycled cloth as tribopositive layers and polyvinyl chloride (PVC) film as the tribonegative layer, with aluminum foil tape serving as electrodes. Five different recycled textiles were evaluated, and Scanning Electron Microscopy (SEM) and Energy-Dispersive X-ray Spectroscopy (EDS) analysis revealed a correlation between yarn structure and carbon content, leading to enhanced triboelectric performance. Silk-based TENG (S-TENG) demonstrated the highest output, with 320.76 V and 8.73 µA, while exhibiting stable performance over 10,000 cycles. Practical applications were explored by integrating T-TENGs into shoe insoles for energy harvesting during walking and jumping, with rayon-based TENG generating up to 208.52 V on a PVC coil mat. This work highlights the dual benefits of waste reduction and sustainable energy applications, making a compelling case for advanced technologies where recycled textiles function as frictional materials to harvest mechanical energy from human motion and convert it into electrical energy for use in flexible sensors and wearable devices
Crystal structure, supramolecular features and antibacterial activities of a Cu(II) Schiff base complex using a bidentate N2O2 donor Schiff base ligand
No full textBi-dentate N, O mononuclear Cu(II) complex [Cu(C14H12BrNOS)2] was synthesized and characterized by FTIR spectroscopy. Single-crystal X-ray diffraction studies reveal the Cu(II) complex crystallizes in a monoclinic P21/c space group. The mononuclear copper complex comprises four coordinates with perfect square planar geometry (τ4=0). The copper complex shows Csingle bondH···Br and Csingle bondH···C interaction, respectively, enables the formation of multi-dimensional supramolecular architecture. The nature of the above intermolecular interactions is quantified by Hirshfeld surface analysis. The strength of the interaction and 3D topology of crystal packing are visualized through an energy framework.
Further, the physical nature of intramolecular interactions is assessed by QTAIM, the NCI index model. The theoretical approach based on DFT was employed to evaluate the optimized electronic structure, HOMO-LUMO, energy gap, molecular properties and global parameters. The copper complex exhibits good antibacterial activity against S. aureus. The molecular docking of the copper complex shows good binding affinit