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The pivotal role of the carbonyl group in methoxy chalcones: comprehensive analyses of the structure and computational insights into binding affinity towards monoamine oxidase enzymes
No full textThe present study explores the comprehensive investigations of two methoxy-oriented chalcone structures (HK1 and HK2), each featuring distinct halogen substituents (chlorine and bromine). The crystals of the derivatives were grown and confirmed via single-crystal X-ray diffraction (XRD), revealing that HK1 crystallizes in the orthorhombic system with the space group Pbca, while HK2 crystallizes in the monoclinic system with the space group P21/c. Intermolecular interactions, such as hydrogen bonding, pi-pi stacking, and van der Waals forces, were examined for their role in molecular assembly. Hirshfeld surface analysis and enrichment ratio provided further insights into these intermolecular interactions within the lattice. Density functional theory (DFT) calculations using the B3LYP functional and 6-311++G (d,p) basis set was employed to explore the electronic structure and physicochemical properties. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses elucidated the topology of these compounds. In silico biological studies of the derivatives were also carried out, focusing on their inhibitory potential targeting monoamine oxidase (MAO-A and MAO-B) enzymes. Drug-likeness was evaluated through ADME-T profiling predictions, followed by molecular docking and dynamics simulations to determine the favorable binding configurations within the MAOs. Dynamics simulations over a 100 ns period confirmed the stability of the ligand-protein complexes. Overall, the present study offers a deeper understanding of the structural intricacies of the reported molecules by providing valuable insights into their chemical and biological properties through molecular interactions
Design, synthesis of a novel Schiff base derivative with fluorescence behavior: a structural and DFT based study
Get PDFA new fluorine-containing Schiff base, designated as 4-bromo-2-(((4-(2,2,2-trifluoroethoxy)phenyl)imino) methyl)phenol (BTPIMP), was synthesized through the condensation of 4-(2,2,2-trifluoroethoxy)aniline with 5-bromo-2-hydroxybenzaldehyde in an aqueous medium, utilizing Bovine Serum Albumin (BSA) as a biocatalyst to enhance water solubility. The structure of the synthesized compound was confirmed via 1H and 13C multinuclear NMR spectroscopy, complemented by single crystal X-ray diffraction (SCXRD) data. Detailed structural and Hirshfield surface analyses provided insights into the crystal packing and highlighted various intra- and intermolecular interactions that contribute to the stabilization of the crystal lattice. These interactions facilitated the formation of distinct synthons and a one-dimensional architecture within the compound. A strong correlation was noted between the experimental geometrical parameters and those obtained from DFT optimization. Additionally, the nature of intramolecular interactions was explored through QTAIM analysis. The fluorescence spectra indicated an emission maximum at 430 nm, suggesting potential applications for this compound in bluelight-emitting organic light-emitting diodes (OLEDs). Furthermore, antioxidant activity was assessed using the DPPH radical scavenging assay, revealing that BTPIMP outperformed ascorbic acid in efficacy
E-waste resistors-based triboelectric nanogenerators for sustainable energy harvesting and self-powered electronics
No full textThe rapid generation of electronic waste (e-waste) poses a serious environmental challenge, necessitating innovative recycling strategies that add value to discarded materials. In the present work, a novel approach by incorporating recycled waste resistor powders into a polyvinyl alcohol (PVA) matrix to fabricate efficient triboelectric nanogenerators (PR-TENGs) for sustainable energy harvesting and self-powered electronic applications is explored. The impact of varying resistor concentrations and resistance values on the electrical output was systematically investigated. Optimal performance was achieved with a 0.8 g concentration of 1 kΩ resistor powder, yielding a significantly improved output of 224.00 V and 7.03 µA compared to plain PVA. Detailed material characterization of PR composite film from optimized device via SEM, EDS, PXRD, and FTIR revealed that the enhanced triboelectric generation is attributed to modifications in the composite's surface roughness, elemental composition, crystallinity, and functional group interactions induced by the resistor fillers. The energy harvesting capability of the optimized PR-TENG was further demonstrated through efficient charging of capacitors. Proof-of-concept applications, including powering a calculator, illuminating LEDs, and self-powered biomechanical sensor, highlight the potential of this approach for sustainable energy harvesting using recycled electronic waste. © 2025 Elsevier B.V
Synthesis, Structural analysis and Computational studies of two novel coumarin derivatives: An in-silico evaluation of snake venom inhibition properties
No full textTwo novel coumarin derivatives were synthesised by condensation of 7-aminotrifluoromethyl coumarin with 2-furoylchloride and 2-thenoylchloride. The synthesised compounds were characterized using NMR (1H and 13C) and FTIR techniques; further their structures were confirmed using single-crystal X-ray diffraction. The structural analysis reveals the planarity of the molecules, with an average dihedral angle of 4.44° and 13.63° between the fused benzene ring and five-membered ring of the coumarin moiety. Assorted supramolecular conglomerations formed due to the intermolecular interactions (C[sbnd]H…O, N[sbnd]H…O and C[sbnd]H…F) contribute substantially to the crystal packing stability. Further, it is observed that these hydrogen bonds are also responsible for the formation R22(26) supramolecular synthons in both compounds. The intermolecular interactions and their contributions were evaluated by 2D finger print plots. The structural features of the compounds were investigated through their optimized geometry, intramolecular hydrogen bonding and chemical reactivity using density functional theory with B3LYP hybrid functionals at 6–311+G(d,p) level basis set. The optimized structural parameters showed very good correlation with those determined by XRD. The time-dependent DFT calculations were carried out to analyse electronic absorption related to transitions between molecular orbitals. The findings were in good agreement with the experimental UV–visible spectra. In addition, natural bond orbitals (NBO) were performed to investigate inter/intra molecular electron delocalization and hyper conjugative interactions that contribute to the stability of the molecular structures. The analysis of charge distribution, as well as the identification of nucleophilic and electrophilic sites within the molecules, were carried out using MEP. QTAIM analyses were carried out to elucidate covalent and non-covalent interactions within the molecular system. Piqued by proximity of non-covalent interactions, the pharmacokinetic profiles of the compound were appraised using ADMET, yielding insights into prospective inhibitors and novel drug candidates. Further, in silico modelling such as molecular docking investigates the therapeutical applications of coumarin derivatives with snake venom protein [pdb: 2E3X], the interaction relents a good binding score of -8.7 kcal/mol. © 202
The Polymorphic Environmental Impact of the USSR and US Wars on Afghanistan: A Forgotten Prism of International Law
No full textThe wars in Afghanistan, first by the USSR (1979-1989) and later by the US (2001-2021), have left indelible marks on the country’s environment. These armed conflicts have resulted in widespread ecological damage, affecting land, water, and air quality. The US military’s largest base in Afghanistan, Bagram Airfield, and the destruction of the agrarian system serves as a case study for the environmental impact of military activities. This paper explores the multifaceted environmental impacts of the USSR and US-led Coalition Forces interventions in Afghanistan, and examines these impacts through the lens of international law. The analysis highlights the long-term ecological consequences, the legal frameworks governing wartime environmental protection, and the current gaps in international legal responses to environmental degradation caused by armed conflicts. Concepts of International Humanitarian Law (IHL) and environmental treaties like the 1977 ENMOD Convention and Geneva Protocols have been discussed for their inadequacies and calling for substantial reforms for better protection of the environment during conflicts
Formulation of gluten-free, protein-rich Indian snacks using germinated buckwheat flour and modified buckwheat protein isolate
No full textBuckwheat protein is a functional food which has been extensively used in various food formulations in recent times. The
study focuses on the modification of buckwheat protein isolate using microwave irradiation and its utilization in developing
gluten free snacks, with an emphasis on enhancing their digestibility and bioavailability. The physicochemical and functional
properties of the modified buckwheat protein isolate and germinated buckwheat flour (GBF) were investigated, including
the determination of rutin content using HPLC. The nutritional composition, textural quality and shelf life of the prepared
samples were also evaluated. Sensory assessment was conducted using a nine-point hedonic scale. The nitrogen solubil-
ity of the isolates increased with microwave treatment, particularly at pH 4. Digestibility was significantly enhanced with
microwave radiation up to 81.32%. Both buckwheat papad and buckwheat khakhra contained satisfactory levels of rutin
due to predominant use of GBF. Organoleptic tests indicated that the products were well-received by consumers, with an
average score of 6.83 (slight liking) for overall quality. GBF content as high as 80% can be used to develop gluten free food
products with modified buckwheat protein as an additive
Metabolomic analysis of Pennisetum glaucum seed extracts using advanced LC–MS/MS and Q-TOF technology
No full textPearl millet (Pennisetum glaucum) is a cereal widely cultivated and grown in Africa and the Indian subcontinent for centuries. The present investigation aims to use LC–MS/MS to analyze the secondary metabolites present in pearl millet seeds using different solvents such as methanol, hexane, chloroform, and ethyl acetate. METLIN software was used to identify the metabolites. The analysis revealed the presence of 650 metabolites, among which 145 were commonly found in all the solvent extracts. The major classes of identified metabolites are terpenoids, flavonoids, sterols, amino acids, fatty acids, glycoconjugates, and carbohydrates. 80% methanolic extract and ethyl acetate extract yielded the highest concentrations of terpenoid (23%) and flavonoid (17%). The enrichment analysis was performed to statistically examine and identify the metabolites present in the metabolomic library dataset. In the hexane extract, notable metabolites such as quercetin and rutin were identified, which possess potential for the management of Alzheimer’s disease due to their neuroprotective effects (p < 4e-35). In the methanol extract, metabolites like gallic acid and caffeic acid were associated with uremia treatment due to their antioxidant activity (p < 5e-37). Overall, the present study provides an overview of the metabolites present in the pearl millet seeds and the nutritive as well as therapeutic potential of these millets in the management of human diseases
A comprehensive investigation of 4-(4-chlorophenyl)-3-methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b]quinolin-5(4H)-one as potential anticancer agent: insights from computational and experimental results through crystal structure analysis
Get PDFThe quest for effective, less-toxic medications for colon and pancreatic cancer is one of the most important
problems being faced by modern pharmacy and medicine. In this context, synthesis of 4-(4-chlorophenyl)-3-
methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b] quinolin-5(4H)-one (CPIQ) compound from multicomponent reaction
is achieved by using T3P®-DMSO-catalyzed reaction via a tandem oxidative–condensation reaction under mi-
crowave irradiation. In this extended work, we have crystallized the compound and investigated its several
properties using ab-initio, in-silico and in-vitro methods. The compound characterizations are carried out through
the spectroscopic methods (FTIR, UV–vis, LCMS, NMR) in order to confirm the formation of the crystal. The
single crystal X-ray diffraction study is used to define the crystal structure, the CIPQ compound crystallizes in
triclinic crystal system with P1 space group. Several intra-, intermolecular, and π⋅⋅⋅π interactions are observed
due to C–H⋅⋅⋅H, C–H⋅⋅⋅C, C–H⋅⋅⋅O, and C–O⋅⋅⋅H contacts in the synthesized molecule, which is further
corroborated with Hirshfeld surface analysis and QTAIM based NCI-RDG isosurface analysis. The 2D fingerprint
plot analysis revealed that the H⋅⋅⋅H and H⋅⋅⋅Cl is found to be dominant contributors to the total Hirshfeld surface.
The synthesized compound is optimized using B3LYP functional at 6–311+G(d,p) level of theory, the highest
occupied and lowest unoccupied molecular orbitals are plotted for the optimized structure, further with various
other electronic properties were evaluated. The docking studies revealed that the molecule might possess po-
tential anti-cancer activity with a binding score of -8.1 kcal/mol against mitogen-activated protein kinases
(MAPKs) when compared to the standard drug Fluorouracil. And further, based on the results of docking studies
the CPIQ molecule was examined for its effect against the human colorectal cancer cells and human pancreatic
ductal adenocarcinoma cells (PDAC) cells (HCT116, MIAPaCa2) with an effective IC50 of 12.35 and 19.77 μM
respectively, to unveil its anticancer potential. And in addition, screened for drug likeness character of the
molecule through online servers pkCSM and SwissADME, which suggest that the physicochemical and ADMET
parameters are within an ideal range, the synthesized CPIQ molecule exhibits good pharmacokinetic properties
Metal-organic framework-derived hierarchical flower-like DyCo-layered double hydroxide amalgamated nitrogen-doped graphene for diphenylamine detection in fruit samples: Theoretical density functional theory interpretation
No full textDiphenylamine (DPA) is an environmental pollutant that can be potentially toxic. As a result, it is crucial to use
basic and affordable analytical techniques to detect DPA. Electrochemical detection of DPA is a cost-effective and
simple method. Modifying the electrodes with nanomaterials can enhance the electrochemical characteristics
and sensitivity of the sensor. Herein, metal-organic framework (MOF) derived dysprosium cobalt-layered double
hydroxide integrated nitrogen-doped graphene (DyCo-LDH/NG) is reported for the fabrication of the DPA
sensing platform. The electrochemical oxidation of DPA is enhanced by the exceptional electrocatalytic activity
and electron transfer properties of the DyCo-LDH/NG nanocomposite. Interestingly, the glassy carbon electrode
(GCE) modified with DyCo-LDH/NG nanocomposite demonstrates a large linear detection range (0.05–470 μM)
and a low limit of detection (0.012 μM). The density functional theory (DFT) study is employed to examine the
energy levels and electron transfer sites of DPA during the electro-oxidation process. Furthermore, the practical
efficiency test of the developed DPA sensor demonstrates a substantial recovery in fruit samples
Pseudomonas aeruginosa biofilm: treatment strategies to combat infection
Get PDFPseudomonas aeruginosa is an opportunistic human pathogenic bacterium that is a common cause of both acute and chronic infections. Multidrug-resistant P. aeruginosa poses a significant challenge to antibiotics and therapeutic approaches due to its pathogenicity, virulence, and biofilm-forming ability mediated by quorum sensing. Understanding the pathogenic mechanisms is essential for developing potential drug targets. In this regard, strategies aimed at combating the targeted inhibition of virulence, quorum sensing pathways, secretion systems, biofilm-associated two-component systems, and signalling system regulators (such as c-di-GMP) associated with biofilm formation are critical. Several new antimicrobial agents have been developed using these strategies, including antimicrobial peptides, bacteriophages, nanoantibiotics, photodynamics, and natural products, which are considered promising therapeutic tools. In this review, we address the concept of biofilms, their regulation, and recent treatment strategies to target P. aeruginosa, a clinically significant pathogen known for biofilm formation