Antibacterial potential of Thymus linearis essential oil collected from Wasturwan mountain: A combination of experimental and theoretical studies involving in silico molecular docking simulation of the major compounds against Novobiocin-resistant mutant of DNA Gyrase-B.

Antibiotic resistant bacteria are immune to most antibiotics and are therefore very difficult to treat and in most cases lead to death. As such there is a pressing need for alternative and more efficient antibacterial drugs which can target these drug-resistant strains as well. The objective of this research work was to investigate the antibacterial properties of Thymus linearis essential oil (EO) against multiple disease-causing bacterial pathogens. Additionally, the study aimed to examine the molecular docking and molecular dynamic (MD) simulations of the primary components of the EO with the essential bacterial proteins and enzymes. Gas chromatography-mass spectrometry was employed to analyse the chemical composition of Thymus linearis EO. The initial screening for antibacterial properties involved the use of disc diffusion and microdilution techniques. Molecular docking studies were conducted utilising Autodock Vina. The outcomes were subsequently visualised through BIOVIA Discovery Studio. MD simulations were conducted using iMODS, an internet-based platform designed for MD simulations. The essential oil (EO) was found to contain 26 components, with thymol, carvacrol, p-cymene, and γ-terpinene being the primary constituents. The study findings revealed that Thymus linearis EO demonstrated antibacterial effects that were dependent on both the dose and time. The results of molecular docking studies revealed that the primary constituents of the EO, namely thymol, carvacrol, and p-cymene, exhibited robust interactions with the active site of the bacterial DNA gyrase enzyme. This finding provides an explanation for the antibacterial mechanism of the EO. The results indicate that Thymus linearis EO possesses potent antibacterial properties against the MDR microorganisms. Molecular docking analyses revealed that the essential oil's primary components interact with the amino acid residues of the DNA-Gyrase B enzyme, resulting in a favourable docking score.

A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications.

Two-dimensional covalent organic frameworks (2D-COFs) belong to a new class of molecular materials that have attracted huge attention in recent years due to their analogous nature to graphene. In this work, we present a systematic study of the electronic structure, carrier mobility and work function of imine based 2D-COFs. We identify these 2D-COFs as a new class of semiconducting materials with tunable electronic/optoelectronic properties and significant mobility. The results show that by rationally doping 2D-COFs at the molecular level, it is possible to control their structural and optoelectronic responses. Cohesive energy calculations revealed that all the studied 2D-COFs are thermodynamically stable. Also, the calculated binding energy of 2D-COFs on HOPG was found to be less than 1 eV, which indicates that the COFs do not interact strongly with HOPG, and it will not affect their electronic properties. Additionally, we have synthesized a 2,4,6-pyrimidinetriamine based 2D-COF and experimentally measured its band gap using scanning tunnelling spectroscopy. The experimentally measured band gap is found to be in good agreement with theoretical results.

Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride.

We explored the aspirin adsorption and their hydrogen evolution reaction (HER) activity in waste water of borocarbonitride sheets. Our results indicate that BCN sheets considered here show HER activity and exhibit superior performance regarding adsorption of aspirin in waste water in comparison with graphene and hexagonal boron nitride (h-BN). The drug molecule (aspirin) possesses a strong affinity to BCN, with the order of binding energy on following the order BCN∼h-BN>graphene. Upon drug adsorption, the band gap of h-BN is found to be reduced by up to 33 %, whereas the bandgaps of graphene and BCN remain unaltered that makes BCN a potential candidate for HER in waste water.

Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate.

Two dimensional (2D) imine-based covalent organic framework (COF), 2D-COF, is a newly emerging molecular 2D polymer with potential applications in thin film electronics, sensing, and catalysis. It is considered an ideal candidate due to its robust 2D nature and precise tunability of the electronic and functional properties. Herein, we report a scalable facile synthesis of 2D imine-COF with control over film thickness (ranging from 100 nm to a few monolayers) and film dimension reaching up to 2 cm on a dielectric (glass) substrate. Highly crystalline 2D imine polymer films are formed by maintaining a quasi-equilibrium (very slow, ∼15 h) in Schiff base condensation reaction between p-phenylenediamine (PDA) and benzene-1,3,5-tricarboxaldehyde (TCA) molecules. Free-standing thin and ultrathin films of imine-COF are obtained using sonication exfoliation of 2D-COF polymer. Insights into the microstructure of thin/ultrathin imine-COF are obtained using scanning and transmission electron microscopy (SEM and TEM) and atomic force microscopy (AFM), which shows high crystallinity and 2D layered structure in both thin and ultrathin films. The chemical nature of the 2D polymer was established using X-ray photoelectron spectroscopy (XPS). Optical band gap measurements also reveal a semiconducting gap. This is further established by electronic structure calculation using density functional theory (DFT), which reveals a semiconductor-like band structure with strong dispersion in bands near conduction and valence band edges. The structural characteristics (layered morphology and microscopic structure) of 2D imine-COF show significant potential for its application in thin film device fabrication. In addition, the electronic structure shows strong dispersion in the frontier bands, making it a potential semiconducting material for charge carrier transportation in electronic devices.

Efficient CO2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides.

The large-scale production of CO2 in the atmosphere has triggered global warming, the greenhouse effect, and ocean acidification. The CO2 conversion to valuable chemical products or its capture and storage are of fundamental importance to mitigate the greenhouse effect on the environment. Therefore, exploring new two-dimensional (2D) materials is indispensable due to their potential intriguing properties. Here, we report a new family of 2D transition metal borides (M2B2, M = Sc, Ti, V, Cr, Mn, and Fe; known as MBenes) and demonstrate their static and dynamic stability. These MBenes show a metallic nature and exhibit excellent electrical conductivity. The CO2 adsorption energy on MBenes ranges from -1.04 to -3.95 eV and exhibits the decreasing order as Sc2B2 > Ti2B2 > V2B2 > Cr2B2 > Mn2B2 > Fe2B2. The spin-polarization calculation shows a reduction in the adsorption energy for magnetic systems. Bader charge transfer indicates the formation of CO2δ- moiety on the MBene surface, so-called activated CO2, which is essential for its reaction with other surface chemicals. Differential charge density plots reveal a significant charge accumulation around the CO2 molecule. Our theoretical results predict the usage of new MBenes as a cost-effective catalyst for CO2 capture and activation.

Preoperative education improves the preparedness for extubation at emergence from general anaesthesia!

BACKGROUND: Preoperative patient education is an essential responsibility of any healthcare provider, especially an anaesthetist, and is beneficial for perioperative outcome. A smooth emergence and extubation is a clinical skill that needs to be mastered by an anaesthetist. The aim of this study was to analyse whether a detailed preoperative patient education improves the quality of and preparedness for extubation at emergence from general anaesthesia. METHODS: One hundred patients were randomly assigned to two groups. The study group received a detailed preoperative patient education and counselling about the mode of anaesthesia, extubation process and their expected response at extubation while the control group received the routine counselling. The Extubation Quality Scale at emergence and the recovery profile in the post anaesthesia care unit were assessed for both groups. RESULTS: The primary outcome was a better quality of extubation in the patients who received a detailed preoperative patient education. The Extubation Quality Scale was found to be better for patients in the study group (p < 0.001). The endotracheal tube tolerance at a minimum alveolar concentration of ≤0.2 and response to verbal commands at extubation were better for the study group (p < 0.05) besides an earlier discharge from post anaesthesia care unit (p < 0.005). CONCLUSION: Preoperative patient education improves the patients' preparedness for and quality of extubation and recovery from general anaesthesia.

High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation.

The capture, activation, and dissociation of carbon dioxide (CO2) is of fundamental interest to overcome the ramifications of the greenhouse effect. In this regard, high-throughput screening of two-dimensional MXenes has been examined using well-resolved first-principles simulations through DFT-D3 dispersion correction. We systematically investigated different types of structural defects to understand their influence on the performance of M2X-type MXenes. Defect calculations demonstrate that the formation of M2C(VMC) and M2N(VMN) vacancies require higher energy, while M2C(VC) and M2N(VN) vacancies are favorable to form during the synthesis of M2X-type MXenes. The M2X-type MXenes from group III to VII series show remarkable behavior for active capturing of CO2, especially group IV (Ti2X and Zr2X) MXenes exhibit unprecedentedly high adsorption energies and charge transfer (>2e) from M2X to CO2. The potential CO2 capture, activation, and dissociation abilities of MXenes are emanated from Dewar interactions involving hybridization between π orbitals of CO2 and metal d-orbitals. Our high-throughput screening demonstrates chemisorption of CO2 on pure and defective MXenes, followed by dissociation into CO and O species.

Rationally Designed Semiconducting 2D Surface-Confined Metal-Organic Network.

Two-dimensional (2D) surface-confined metal-organic networks (SMONs) are metal-doped self-assembled monolayers of molecules on solid surfaces. We report the formation of uniform large-area solution-processed semiconducting SMONs of Pd and Zn with mellitic acid (MA) on a highly oriented pyrolytic graphite (HOPG) surface under ambient conditions. The microscopic structure is determined using scanning tunneling microscopy (STM), atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). Using tunneling spectroscopy, we observed a reduction in the band gap of ≈900 and ≈300 meV for MA-Pd and MA-Zn SMONs, respectively, compared to the pure MA assembly. Concomitant density functional theory (DFT) calculations reveal that the coordination geometry and microscopic arrangement give rise to the observed reduction in the band gap. The dispersion of the frontier bands and their delocalization due to strong electronic coupling (between MA and metal) suggest that the MA-Pd SMON could potentially be a 2D electronic material.

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.

In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.

An unusual breast malignancy.

We describe an extramedullary plasmacytoma of both breasts in a 35-year-old woman. No other involvement was detected in the bone marrow or in any other site . Extramedullary plasmacytomas of the breast are extremely rare, especially those that are not associated with multiple myeloma.

Salmonella typhi endocarditis: a case report.

Salmonella are a rare cause of infective endocarditis. This report describes a case where Salmonella typhi was isolated from the blood and urine of a patient with echocardiographically documented aortic valve disease and endocarditis. The patient was treated with two weeks of ceftriaxone (3 g/day) and amikacin (15 mg/kg/day), followed by a further two weeks of ceftriaxone (3 g/day) alone. He made a complete recovery.

5-Flourouracil cardiotoxicity - an elusive cardiopathy: case report.

5-Flourouracil (5-FU) is an S-phase specific, synthetic pyrimidine antimetabolite. It is a frequently administered chemotherapeutic agent for a variety of malignant lesions, either singly or in multidrug regimens. Its adverse side effects involving bone marrow, skin, mucous membranes, GIT and CNS are well known, whereas its cardiotoxicity is relatively uncommon and occurs in 1.2-18%.

Evaluation of acute normovolemic hemodilution and autotransfusion in neurosurgical patients undergoing excision of intracranial meningioma.

BACKGROUND: Several blood conservation strategies have been tried with the purpose of reducing homologons blood transfusion. PATIENTS #ENTITYSTARTX00026; METHODS: In a prospective randomized study, the potential benefits of acute normovolemic hemodilution (ANH) with autologous transfusion were investigated as a blood conservation technique in surgical excision of intracranial meningioma. Over a period of 2 years, 40 patients undergoing excision of intracranial meningioma were randomly assigned to two groups of 20 patients each. Group I (Control Group) received conventional homologous blood intraoperatively and were not subjected to ANH. In Group II (ANH Group), Acute Normovolemic Hemodilution was initiated to a target hematocrit of 30% after induction of anesthesia. Parameters studied included changes in hemoglobin, hematocrit and hemodynamic parameters. RESULTS: The mean value of blood withdrawn in ANH group was 802.5 ± 208 ml. This was replaced simultaneously with an equal volume of 6% Hydroxyethyl starch to maintain normovolemia. There was no statistically significant variation in mean hemoglobin levels between the two groups at various stages of study. Hematocrit decreased significantly in both the groups at various stages as compared to preoperative values , the decrease being more but insignificant in group II. Changes in heart rate and mean blood pressure were similar and without statistically significant differences in either group at various stages of study. The amount of surgical blood loss in group I was 835.29 ± 684.37 ml, as compared to 865 + 409.78 ml in group II. The difference was statistically insignificant (p>0.05). The mean volume of homologous blood transfused in group I was 864.71 ± 349.89 ml, as compared to 165 ± 299.6 ml in group II which was statistically significant (p<0.05). In group II (ANH Group) only 5 patients (25%) required homologous blood whereas in group I I all patients (100%) needed homologous blood. CONCLUSION: We conclude that acute normovolemic hemodilution up to a target hematocrit of 30% is safe and effective in reducing the need for homologous blood in neurosurgical patients undergoing excision of intracranial meningioma.