The growing interest in conducting polymers in the recent decade is largely due to their remarkable electrical properties, which open up a variety of new applications. The versatility and tuneable properties of conducting polymers continue to drive research and development in these areas, expanding their potential applications and improving their performance in various technologies. The ever-increasing range of electronic gadgets usage demands the requirement of effective electromagnetic shielding materials capable of providing a large surface area at which the intensity of radiations can be controlled by absorption and reflection. In the present study, an effort is made to prepare polyvinyl alcohol/polyethylene glycol/polyaniline (PVA/PEG/PANI) blend and polyvinyl alcohol/polyethylene glycol/polyaniline@tungsten oxide (PVA/PEG/PANI@WO3) polymer nanocomposite flexible film for the EMI shielding applications. The prepared films were characterized by different analytical techniques. The surface morphology and elemental analysis confirmed the successful incorporation of WO3 nanoparticles into the PVA/PEG/PANI film. The electrical properties of the films were measured in the frequency range of 20 Hz to 1 MHz at a temperature of 25 ± 3 °C. The PVA/PEG/PANI blend showed a conductivity of 5.553 × 10−5 S/m which was enhanced by 77.8

Efficient degradation of organic pollutants is a pressing environmental concern. In our current study, we propose a novel photocatalytic solution to address this challenge, harnessing the potential of advanced nanomaterials to enhance pollutant removal rates. The present work reports the synthesis of Magnesium Oxide (MgO) nanoparticles via a green technique using an aqueous extract of Syzygium samarangense leaves. The role of reducing and capping agents in the process was owned by Syzygium samarangense leaf extract. The green synthesized MgO nanoparticles (MgO NPs) were characterized for their structural, morphology, and optical details using various analytical techniques. The formation of metal oxide in the sample was evident from a strong absorbance peak at 264 nm, and the calculated Eg value of 5.5 eV. The high crystallinity of the prepared NPs was authenticated by PXRD analysis with a cubic structure of calculated average crystalline size of 18 nm. Both leaf extract and the prepared MgO NPs were subjected to FTIR analysis, and the action of phytochemicals was affirmed by the absence of major band in MgO NPs spectrum. Precursor and agglomerated morphology were confirmed on SEM analysis. The prepared sample were utilized to perform degradation of Methylene blue (MB) and congo red (CR) dyes through photocatalysis under UV irradiation. The results affirm the decrement in absorbance with the increment of irradiation time. The affirmed decrement was put forth to study the kinetics of the degradation reaction, and the results was best aligned with 1st kinetic equation with R2 value of 0.9850 and 0.976 for MB and CR dye, respectively. The same results were utilized to study the effect of dye dosage, catalyst concentration, pH level, and presence of different scavengers. All the results found compelling and suggest the prepared MgO NPs as a potent candidate for photocatalytic dye degradation of MB and CR.

There is a great demand to replace non-renewable materials with eco-friendly renewable materials for many applications in recent times. In the present study, such an attempt was made to substitute synthetic polymer-based films used for food packaging applications with films prepared out of renewable materials derived from waste. The pectin/polyvinyl alcohol (PP) and pectin-MgO/polyvinyl alcohol (PMP) films were prepared and characterized to ascertain their suitability for packaging applications. To improve the mechanical strength and thermal stability of films, MgO nanoparticles were incorporated in situ into the polymer matrix. The pectin used in the study was extracted from citrus fruit peel. The prepared nanocomposite films were evaluated for physico-mechanical properties, water contact angle, thermal stability, crystallinity, morphology, compositional purity and biodegradability. The elongation at break for PP film was 42.24% and for PMP film it was 39.18%. Also, the ultimate modulus in terms of MPa for PP film was 6.8 and for PMP it was 7.9. So, it was found that PMP films have better ductility and modulus than PP films due to the presence of MgO nanoparticles. The spectral studies confirmed the compositional purity of the prepared films. The biodegradation studies revealed that both films could be degraded at ambient conditions at appreciable time span, suggesting them to be a better choice as an environmentally friendly food packaging material.

Abstract Synthesis, X-ray structure, molecular docking, lattice energy and Hirshfeld surface analysis of (E)-2-methoxy-5-(((6-methoxypyridin-3yl)imino)methyl)phenol (MMPIMP) is presented in this paper. The compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 5.6149 (2), b = 14.5520 (5), c = 29.9813 (8) Å, β = 94.795 (3) and Z = 8. The asymmetric unit contains two crystallographically independent molecules (A and B) and the structure was solved by direct methods using single-crystal X-ray diffraction data and refined by full-matrix least-squares procedure to a final value of R = 0.050 and wR2 = 0.1231 for 3536 observed reflections. The molecular packing in the unit cell is stabilized via O – H… N and C – H… O intermolecular hydrogen bonds. In the crystal packing, pairs of intermolecular hydrogen bonds of the type O–H…N links the molecules into dimers, forming (20) ring motif. To understand the nature and strength of intermolecular interaction in terms of its energy and their quantitative contributions toward the molecular packing, lattice energy analysis was carried out by using PIXEL software. Molecular docking studies were executed to realize the inhibitory activity of the compound MMPIMP against DprE1 (PDB code: 4KW5). The analysis of the Hirshfeld surface and its associated two dimension fingerprint plots has been carried out to examine the intermolecular contacts in the crystal structure.

Overall, the patients in these studies who were in the standard (docetaxel) treatment arm had slightly better OS than those in the intervention treatment arm. As per the results, docetaxel was more effective in the second-line treatment of advanced NSCLC than antineoplastic agents, monoclonal antibodies, and kinase inhibitors. We infer that docetaxel-based second-line therapy for patients with advanced NSCLC is supported by our meta-analysis.

The structure of 2-(((6-methoxypyridin-3-yl)imino)methyl)phenol (MPIMP) (C13H12N2O2) has been determined by X-ray diffraction methods. It crystallizes in the tetragonal crystal system with space group P42/n and unit cell dimensions a = 14.2958(3) Å, b = 14.2958(3) Å, c = 11.0179(3) Å, V = 2251.73(12) Å3, Z = 8. The structure has been refined by full-matrix least square procedure to a final R-value of 0.0518(wR2= 0.1312) for 1709 observed reflections. The molecules linked via two intermolecular (C-H...N and C-H...O) hydrogen bonds. The crystal structure was further stabilized by a strong intramolecular N-H...O hydrogen bond. The Hirshfeld surface analysis reveals the interaction contacts of the molecule and the strength of molecular packing in the crystal. The energy framework has been performed through different intermolecular interaction energies for structural stability. The molecular docking of MPIMP was performed against tuberculosis enzyme Decaprenyl-phosphoryl-b-Dribose 20-epimerase (DprE1, PDB code: 4KW5) to reconnoiter the binding interactions at the active sites.

Background: The World Health Organization (WHO) declared Coronavirus disease 2019 (COVID-19), as a pandemic in January 2020. The morbidity and mortality associated with the disease are enormous COVID-19, with a multi-systemic pathology, exhibits thrombosis as a common manifestation. Disseminated intravascular coagulation (DIC) and thrombotic lesions have been reported in >70% and >30% of patients, respectively, who have died due to the COVID-19 and therefore, heparin is included in the treatment of moderate to severe cases. This retrospective study was undertaken to check the effectiveness of prophylactic therapy with heparin at reducing mortality in critically ill COVID-19 patients. Methodology: The study included retrospective data from case records of 169 critically ill COVID-19 patients with or without comorbidities and an anticoagulant regimen. The data were thoroughly studied for demographic profile, comorbidities, type and dosage of anticoagulants, length of intensive care unit stay, and mortality rates. Results: The male to female ratio of the study subjects was 125/44 (76%/24%). Patients with comorbidities were critically ill as compared to those with none (140/29), and diabetes mellitus was the most common comorbidity, found in 99 patients. Mortality rate was significantly higher in patients who had not received any anticoagulant (p = 0.015) and in patients who had received unfractionated heparin (p =0.036) as compared to those who received low molecular weight heparin (LMWH). Conclusion: The prophylactic administration of heparin improves the survival rate of the critically ill covid 19 patients is more when compared with the patients who do not receive heparin. LMWH is very effective in reducing thrombotic complications and mortality in critically ill COVID-19 patients.

In this study, we have prepared an imine-based ligand, 2-methoxy-5-((6-methoxypyridin-3-ylimino)methyl)phenol (MIMP) and its Cu(II), Ni(II) and Zn(II) complexes in 2:1 stoichiometric ratio (2MIMP : Metal). The structure of obtained ligand and its metal complexes were elucidated with the aid of FT-IR, UV–Visible, NMR (1H and 13C) and mass spectra. Further, all the structures were analyzed via density functional theory (DFT) approach at B3LYP/LanL2DZ/6-311++G(2d,p) level, with HOMO-LUMO energies, geometric parameters, reactivity properties and electronic excitations obtained through TD-DFT calculations. Antibacterial activity of MIMP ligand and metal complexes have been evaluated via in vitro assays. In addition, the inhibition of the protein DNA gyrase-DNA complex was evaluated using molecular docking calculations, and the results revealed that biological accessibility of the metal complexes was better than ligand.

Pectin, a biopolymer was extracted from the peels of orange. In extraction of the pectin from orange peel, acid hydrolysis of the dry orange fruit peel was carried out and continued precipitation using ethanol. The percentage yield of the extracted pectin is 12.25%. Equivalent weight, degree of esterification, methoxy content, AUA% and molecular weight for pectin were determined. Further by co-precipitation method the citrus pectin-MgO nanocomposite was prepared. Extracted pectin and citrus pectin-MgO nanocomposite were characterized by Powdered X-Ray Diffractometer (XRD), Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electronic microscope (SEM). The antibacterial activity of pectin and pectin-MgO nanocomposite was extensively studied on clinical pathogens Bacillus subtilis and Lactobacillus. Antifungal activity was also studied against pathogenic organisms; Microsporum gypseum and Trichophyton mentagrophytes. They were also screened for antioxidant DPPH radical scavenging assay. The biological activity data showed that the citrus pectin-MgO nanocomposite is more potent than the pectin.

COVID-19's recent appearance in Wuhan, China, has affected more than three million twenty-five million individuals worldwide. It is considered a pandemic disease by WHO. Till now, there is no approved therapeutic for treating COVID-19 infection. The involvement of RNA-dependent RNA polymerase in coronavirus replication is crucial, and it could be a potential therapeutic target. To identify potent inhibitors against coronavirus, we have applied a molecular docking tool targeting RdRp by antiviral synthetic ligands and phytochemical ligands. Auto Dock 4.2.6 was used to do molecular docking in order to predict the most effective drug. In the present study, molecular docking studies of fifty ligands against the protein RNA dependent RNA polymerase. A comparative study was done using standard antiviral ligands Remdesivir. Out of fifty ligands, the top ten compounds were selected, which shows maximum binding affinity.Furthermore, ADME analysis and Lipinski's five rules were investigated to check the drug-likeness and pharmacokinetic properties of the top ten ligands. We observed from the following results that except few, all the ligands showed the best binding energy compared to standard ligands against coronavirus. Depending on the higher docking score, ADMET and drug-likeness prediction top five ligands were selected. This study will provide a lead molecule against RNA-dependent RNA polymerase for further in-vivo and in-vitro of coronavirus.

In the title chalcone derivative, C15H9BrCl2O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intra­molecular C—H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest inter­molecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the mol­ecules to form a 21 helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π–π inter­actions [inter­centroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A qu­anti­fication of the inter­molecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots.

In the title compound, C 15 H 10 BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H...π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br...H and F...H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl...H/H...Cl (20.8%), followed by C...H/H...C (31.1%), H...H (21.7%), Br...H/H...Br (14.2%), F...H/H...F (9.8%), O...H/H...O (9.7%).

In the title chalcone derivative, C15H9BrCl2O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intramolecular C—H...Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest intermolecular contacts are Cl...O contacts [3.173 (3) Å] that link the molecules to form a 21 helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π–π interactions [intercentroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A quantification of the intermolecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots.

In the title chalcone derivative, C15H9BrCl2O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intra-molecular C-H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest inter-molecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the mol-ecules to form a 21 helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π-π inter-actions [inter-centroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A qu-anti-fication of the inter-molecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots.

A series of methyl-2-aminopyridine-4-carboxylate derivatives, 3a–f, were synthesized in order to determine their in vitro antimicrobial activity. The chemical structures of the synthesized compounds were confirmed by elemental analyses, FT-IR, and 1H NMR spectral studies. Among the synthesized compounds, 3c and 3d showed good antimicrobial activity compared to other compounds in the series.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The title compound, C14H12N4O3, a pyrazolopyrimidine derivative, displays normal geometrical parameters. The dihedral angle between the mean planes of the pyrazolopyrimidine unit and the phenyl ring is 26.14 (4)°. The non-H atoms of the ester side chain are coplanar (r.m.s. deviation = 0.009 A) and this plane is almost perpendicular [dihedral angle = 84.31 (4)°] to the central ring system.

Geometric parameters of the title compound, C14H12N4O3, a pyrazolopyrimidine derivative, are in the usual ranges. The dihedral angle between the pyrazolopyrimidine system and the phenyl ring is 4.64 (5)°. The non-H atoms of the ester side chain lie in a common plane (r.m.s. deviation = 0.028 Å) and this plane is almost perpendicular [77.69 (4)°] to the central ring system.

In the structure of the title salt [systematic name: 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-aminium 2,4,6-trinitrophenolate] of a tricyclic antidepressant, C(20)H(24)N+.C(6)H(2)N(3)O(7)-, the dimethylaminopropyl subunit possesses a classical static conformational disorder. The central cycloheptadiene ring adopts a bent conformation that is intermediate between boat and chair forms, leading to a butterfly shape for the hetero-tricyclic moiety. In a complementary fashion, donors from amitriptyline and acceptors from picrate form intermolecular C-H...O hydrogen bonds and N-H...O salt bridges. These hydrogen bonds cluster amitriptyline and picrate ions into a closed R4(4)(36) hetero-tetramer, whereas intermolecular C-H...pi interactions between amitriptyline ions cluster them into homo-dimers. Significant pi-pi stacking interactions are also observed between aromatic rings of amitriptyline and picrate, and these, combined with the C-H...pi interactions, associate molecules into linear arrays along the [111] direction.