A review on the use of composites of a natural protein, silk fibroin with Mxene/carbonaceous materials in biomedical science.

Silk fibroin (SF), a natural biodegradable and biocompatible protein, has garnered significant attention in biomedical applications due to its impressive properties, including excellent biocompatibility, biodegradability, and mechanical resilience. Nevertheless, its broader usage faces obstacles by its insufficient mechanical strength and electrical conductivity. In order to address these constraints, recent studies have concentrated on combining SF with cutting-edge nanomaterials like MXene and carbon-based materials. This review comprehensively examines the applications and potential of silk fibroin-MXene/carbon-based nanocomposites in biomedical fields. The unique properties of SF, MXene, and carbon-based materials are explored, emphasizing how their combination enhances mechanical strength, conductivity, and biocompatibility. These composites show substantial enhancements in performance for several biomedical applications by utilising the excellent conductivity and mechanical capabilities of MXene and carbonaceous elements. The innovative potential of these nanocomposites is highlighted by critically discussing key applications such as tissue engineering, drug delivery, and biosensing. In addition, the work discusses the latest research progress, difficulties, and future prospects in the sector, providing valuable insights into possible breakthroughs and uses. This review seeks to comprehensively analyse the existing information on silk fibroin-MXene/carbon based nanocomposites in healthcare.

Ultrasound-guided short-axis out-of-plane versus long-axis in-plane technique of Posterior Tibial Artery Cannulation in adult patients: The POTACUT (POsterior Tibial Artery Access with Ultrasound Trial) Randomized Trial.

BACKGROUND: No research has been conducted to compare long-axis in-plane and short-axis out-of-plane techniques for ultrasound-guided posterior tibial artery cannulation in adults. This study compared these two procedures for cannulating the posterior tibial artery. METHODS: This prospective randomized trial included 236 adult patients undergoing general anesthesia who required arterial cannulation. The posterior tibial artery was cannulated using either the long-axis in-plane technique (group LAIP) or the short-axis out-of-plane method (group SAOP) with an ultrasound machine. First-attempt cannulation success, the number of cannulation attempts required to achieve successful cannulation, ultrasound localization time, cannulation time, and perioperative complications in these two groups were analyzed. RESULTS: The LAIP group demonstrated a significantly higher first-attempt success rate (40.7% vs 18.6%, p < 0.001), shorter ultrasound localization time (36.5 [30, 60] s vs 50 [35, 80] s, p < 0.001), and faster cannulation time (80 [55, 100] s vs 110 [70, 180] s, p < 0.001). LAIP group showed a significantly higher overall success rate (92.4% vs 81.4%, p = 0.012). The median number of cannulation attempts in the LAIP and SAOP groups were 2 [1, 2] and 2 [2, 3], respectively (p < 0.001). Complications were comparable between groups (p = 0.248). CONCLUSIONS: The LAIP group demonstrated higher first-attempt and overall success rates compared to the SAOP group for ultrasound-guided posterior tibial artery (PTA) cannulation in adult patients.

Computational Insights for interactions between NsP2 and NsP3 of CHIKV and Hormones through DFT computations and Molecular Dynamics Simulations.

The non-structural protein (nsP2 & nsP3) of the CHIKV is responsible for the transmission of viral infection. The main role of nsp is involved in the transcription process at an early stage of the infection. In this work, authors have studied the impact of nsP2 and nsP3 of CHIKV on hormones present in the human body using a computational approach. The ten hormones of chemical properties such as 4-Androsterone-2,17-dione, aldosterone, androsterone, corticosterone, cortisol, cortisone, estradiol, estrone, progesterone and testosterone were taken as a potency. From the molecular docking, the binding energy of the complexes is estimated, and cortisone was found to be the highest negative binding energy (-6.57 kcal/mol) with the nsP2 protease and corticosterone with the nsP3 protease (-6.47 kcal/mol). This is based on the interactions between hormones and NsP2/NsP3, which are types of noncovalent intermolecular interactions categorized into three types: electrostatic interactions, van der Waals interactions, and hydrogen-bonding. To validate the docking results, molecular dynamics simulations and MM-GBSA methods were performed. The change in enthalpy, entropy, and free energy were calculated using MM-GBSA methods. The nsP2 and nsP3 protease of CHIKV interact strongly with the cortisone and corticosterone with free energy changes of -20.55 & -36.08 kcal/mol, respectively.

Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole-Isatin-1,2,3-triazole Hybrids as Promising Inhibitors for DNA Gyrase and 14α-Sterol Demethylase.

In the present work, a new class of thiazole-isatin-1,2,3-triazole hybrids (5a-5p) and precursor alkyne hybrids (6a-6d) has been reported with their in-silico studies. After structural identifications using different spectroscopic technique such as FTIR, 1H and 13C NMR and HRMS, the synthesized hybrids were explored for their biological potential using molecular docking and molecular dynamics calculations. Molecular docking results revealed that compound 5j showed maximum binding energy i.e. -10.3 and -12.6 kcal/mol against antibacterial and antifungal enzymes; 1KZN (E. coli) and 5TZ1 (C. albicans), respectively.Top of FormBottom of Form Molecular dynamics simulations for the best molecule (100 ns) followed by PBSA calculations  suggested a stable complex of 5j with 5TZ1 with binding energy of -118.760 kJ/mol as compared to 1KZN (-94.593 kJ/mol). The mean RMSD values for the 1KZN with 5j complex remained approximately 0.175 nm throughout all the time span of 100 ns in the production stages and is in the acceptable range.  Whereas, 5TZ1 with 5j complex, RMSD values exhibited variability within the range of 0.15 to 0.25 nm.

An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential.

The synthesis of triazoles has attracted a lot of interest in the field of organic chemistry because of its versatile chemical characteristics and possible biological uses. This review offers an extensive overview of the different pathways used in the production of triazoles. A detailed analysis of recent research indicates that triazole compounds have a potential range of pharmacological activities, including the ability to inhibit enzymes, and have antibacterial, anticancer, and antifungal activities. The integration of computational and experimental methods provides a thorough understanding of the structure-activity connection, promoting sensible drug design and optimization. By including triazoles as essential components in drug discovery, researchers can further explore and innovate in the synthesis, biological assessment, and computational studies of triazoles as drugs, exploring the potential therapeutic significance of triazoles.

Analytic and In Silico Methods to Understand the Interactions between Dinotefuran and Haemoglobin.

This work lies in the growing concern over the potential impacts of pesticides on human health and the environment. Pesticides are extensively used to protect crops and control pests, but their interaction with essential biomolecules like haemoglobin (Hb) remains poorly understood. Spectrofluorometric, electrochemical, and in silico investigations have been chosen as potential methods to delve into this issue, as they offer valuable insights into the molecular-level interactions between pesticides and haemoglobin. The research aims to address the gaps in knowledge and contribute to developing safer and more sustainable pesticide practices. The interaction was studied by spectroscopic techniques (UV-Visible & Fluorescence), in silico studies (molecular docking & molecular dynamics simulations) and electrochemical techniques (cyclic voltammetry and tafel). The studies showed effective binding of dinotefuran with the Hb which will cause toxicity to human. The formation of a stable molecular complex between ofloxacin and Haemoglobin was shown via molecular docking and the binding energy was found to be -5.37 kcal/mol. Further, molecular dynamics simulations provide an insight for the stability of the complex (Hb-dinotefuran) for a span of 250 ns with a binding free energy of -53.627 kJ/mol. Further, cyclic voltammetry and tafel studies show the interaction of dinotefuran with Hb effectively.

Comparison of neuraxial acoustic target window of the spine among rider sitting, cross leg, hamstring stretch, and classical sitting position: An observational study.

Background and Aims: To compare ultra-sonographic dimensions of acoustic target window of the spine in the participants at four different sitting positions namely cross leg sitting (CLP), hamstring stretch (HSP), classical sitting (CSP) and riders sitting position (RSP). The primary objective of this study was to measure the neuraxial acoustic target window (defined as interlaminar distance between L3-L4 lamina). The secondary objective was to compare ultra-sonographic measurements of the depth of ligamentum flavum from the skin, and to compare the diameter of intrathecal space and comfort score in the four different sitting positions. Material and Methods: This study is a prospective observational study. Eighty participants were included and positioned in four different sitting positions to perform an ultra-sonographic scan and measure various parameters of the acoustic neuraxial window. The interlaminar distance, the distance of skin from the ligamentum flavum, and the diameter of the spinal canal or intrathecal space was measured in the L3-L4 intervertebral space in different positions. Results: The mean value of interlaminar distance among four sitting positions was ranging from 1.40 cm to 1.44 cm (P value 0.725.) The distance of ligamentum flavum from skin and diameter of intrathecal space was also comparable in all the groups. The comfort score in CSP was significantly better when compared to other groups with a median score of 4 (P value < 0.001). Conclusions: There is no statistically significant difference in interlaminar distance in various sitting positions. All four positions are equally effective and can be used as an alternative to spinal/epidural intervention, but the CSP came out to be the most comfortable and more emphasis should be given to the comfort as it increases the chance of success rate of the procedure.

An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations.

In the contemporary landscape, anxiety and seizures stand as major areas of concern, prompting researchers to explore potential drugs against them. While numerous drugs have shown the potential to treat these two neurological conditions, certain adverse effects emphasize the need for development of safer alternatives. This study seeks to employ an in silico approach to evaluate natural compounds, particularly curcumins, as potential inhibitors of GABA-AT to mitigate anxiety and seizures. The proposed methodology includes generating a compound library, minimizing energy, conducting molecular docking using AutoDock, molecular dynamics simulations using Amber, and MM-GBSA calculations. Remarkably, CMPD50 and CMPD88 exhibited promising binding affinities of - 9.0 kcal/mol and - 9.1 kcal/mol with chains A and C of GABA-AT, respectively. Further, MM-GBSA calculations revealed binding free energies of - 10.88 kcal/mol and - 10.72 kcal/mol in CMPD50 and CMPD88, respectively. ADME analysis showed that these compounds contain drug-likeness properties and might be considered as potential drug candidates. The findings from this study will have practical applications in the field of drug discovery for the development of safer and effective drugs for treatment of anxiety and seizures. Overall, this study will lay the groundwork for providing valuable insights into the potential therapeutic effects of curcumins in alleviating anxiety and seizures, establishing a computational framework for future experimental validation.

A rare case of huge frontoethmoidal encephalocele projecting through mouth, with cleft palate.

Frontoethmoidal encephalocele represents protrusion of meninges and brain in a sac through a defect in the anterior skull base, mostly as swelling over the nose. Rarely it is associated with facial dysmorphism and palatal cleft. There are various perioperative concerns like airway difficulties, leaking from the swelling causing fluid and electrolyte disturbances, risk of infection, compression of the swelling causing a rise in intracranial pressure, bleeding, hypothermia, etc., In neonates, these challenges rise exponentially because of the inherent difficulties in dealing with this group of patients. Frontoethmoidal encephaloceles are common in low socioeconomic strata and are often missed in the antenatal period. We are reporting a rare case of frontoethmoidal encephalocele, with a huge swelling protruding through the cleft palate and occupying more than 50% of the face and oral cavity, making mask ventilation impossible.

An Updated Review on Functionalized Graphene as Sensitive Materials in Sensing of Pesticides.

Numerous chemical pesticides were employed for a long time to manage pests, but their uncontrolled application harmed the health and the environment. Accurately quantifying pesticide residues is essential for risk evaluation and regulatory purposes. Numerous analytical methods have been developed and utilized to achieve sensitive and specific detection of pesticides in intricate sampl es like water, soil, food, and air. Electrochemical sensors based on amperometry, potentiometry, or impedance spectroscopy offer portable, rapid, and sensitive detection suitable for on-site analysis. This study examines the potential of electrochemical sensors for the accurate evaluation of various effects of pesticides. Emphasizing the use of Graphene (GR), Graphene Oxide (GO), Reduced Graphene Oxide (rGO), and Graphdiyne composites, the study highlights their enhanced performance in pesticide sensing by stating the account of many actual sensors that have been made for specific pesticides. Computational studies provide valuable insights into the adsorption kinetics, binding energies, and electronic properties of pesticide-graphene complexes, guiding the design and optimization of graphene-based sensors with improved performance. Furthermore, the discussion extends to the emerging field of biopesticides. While the GR/GO/rGO based sensors hold immense future prospects, and their existing limitations have also been discussed, which need to be solved with future research.

A Prospective Study to Evaluate the Role of Combined Diagnostic Laparoscopy and Hysteroscopy in the Management of Female Infertility.

Introduction Infertility affects approximately 10-15% of couples worldwide. Hysteroscopy and laparoscopy are two newer modalities available for the evaluation of infertility and are complementary rather than mutually exclusive. Each provides useful information that the other may not have and each has its advantages. Materials and methods A total of 75 patients of female infertility (study group) in the age group of 18-40 years from the Outpatient Department (OPD) were recruited. Infertility was defined as one year of unprotected intercourse without pregnancy. Hysteroscopy and laparoscopy were carried out in each patient at the follicular phase of the menstrual cycle. Hysteroscopic findings were compared with laparoscopic findings for uterine and tubal pathology. Hysteroscopy as a procedure was also compared with laparoscopy as a one-step procedure for diagnostic accuracy in investigating a case of female infertility. The data was analyzed by Statistical Package for the Social Sciences (IBM SPSS Statistics for Windows, IBM Corp., Version 29.0, Armonk, NY). Observations and results In our study, out of a total of 75 cases evaluated for infertility, primary infertility patients were 48 (64%) and secondary infertility patients were 27 (36%). In our study, both tubes were patent on chromopertubation in primary infertility (PI) vs secondary infertility (SI) in 49.33% vs 21.33% of total cases. Both tubes were blocked in PI vs SI in 9.33% vs 8% of total cases. In our study, 20 patients (26.66%) underwent hysteroscopic intervention. Adhesiolysis was the commonest procedure required in seven (9.33%) followed by hysteroscopic cannulation in six (8%). In our study, a total of 30 procedures were performed in 20 patients during laparoscopy. The most common procedure required was ovarian drilling in 22.66% (17/75) followed by surgery for endometriosis in 10.66% (8/75). Adhesiolysis was required in 5/75 (6.66%). Both laparoscopy and hysteroscopy were normal in 44/75 cases for uterine findings. Conclusion Thus, hysterolaparoscopy as "one step" had various advantages in our study, more accuracy in the findings and therapeutic intervention in the same sitting reducing the cost. The addition of hysteroscopy to laparoscopy is invaluable in the infertility workup as it has a definite edge in the detection of uterine pathology, as well as being therapeutic at the same time. More accuracy in the diagnostic findings and therapeutic intervention in the same setting will help in reducing the time and cost of treatment.

Comparison of procedural time with two different ultrasound-guided approaches for dorsalis pedis artery cannulation in adult patients: A randomized trial.

BACKGROUND: In adult patients, there has never been an evaluation of short-axis out-of-plane versus long-axis in-plane approaches of ultrasound-guided dorsalis pedis artery cannulation. This research was conducted to compare these two techniques to cannulate the dorsal pedis artery. METHODS: In this trial, 128 adult patients undergoing surgery and necessitating arterial cannulation were examined. Dorsalis pedis artery cannulation was performed utilizing an ultrasound by long-axis in-plane approach (group L) or short-axis out-of-plane (group S) techniques. RESULTS: Group S had a higher first attempt success rate than group L (46.9% vs 28.6%, p = 0.039). The S group had a lower assessment time than the L group (11.48 ± 3.07 vs 19.68 ± 2.79 s; p = 0.000). Cannulation time was higher in the S group (18.91 ± 1.92 s) compared to the L group (12.48 ± 1.61 s; p = 0.000). Nevertheless, the total procedure time was comparable between the L group and the S group (32.16 ± 2.95 vs 30.42 ± 4.07 s; p = 0.107). CONCLUSIONS: In adults, both views of ultrasonography can be used to guide DPA cannulation. The cannulation time for the DPA in L group was less than the S group, whereas the assessment time was less in S group. The total procedure time, however, was similar between both the groups.

Imidazolium-Based Ionic Liquid-Assisted Silver Nanoparticles and Their Antibacterial Activity: Experimental and Density Functional Theory Studies.

The exclusive properties of ionic liquids (ILs) offer various opportunities to develop advanced materials with appreciable therapeutic applications. Imidazolium-based ILs have been frequently used as reaction media and stabilizers for the development and surface functionalization of noble metal nanoparticles (NPs). This study reports the citrate-mediated reduction of silver ions in three different ILs, that is, 1-ethyl-3-methylimidazolium methyl sulfate ([EMIM][MS]), 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][OTf]), and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([BMIM][TFSI]). The resulting Ag-ILs NPs were characterized using many analytical techniques, including UV-visible spectroscopy, dynamic light scattering (DLS), scanning electron microscopy, Fourier transform infrared spectroscopy, and X-ray diffraction (XRD). DLS and XRD characterization revealed the negatively charged Ag-[EMIM][MS] NPs, Ag-[BMIM][OTf] NPs, and Ag-[BMIM][TFSI] NPs with mean hydrodynamic sizes of 278, 316, and 279 nm, respectively, and a face-centered cubic structure. These hybrid nanomaterials were subjected to in vitro antibacterial screening against three bacterial strains. The Ag-[BMIM][OTf] NPs exhibited significant activities against Escherichia coli, Staphylococcus aureus, and Enterobacter cloacae. The lowest inhibition concentration of 62.5 µg/mL was recorded against E. coli using Ag-[EMIM][MS] and Ag-[BMIM][OTf] NPs. Further, the density functional theory calculations carried out on the computed Ag-ILs in the gas phase and water showed relatively stable systems. Ag-[BMIM][TFSI] exhibited the lowest Gibbs free energy change of -34.41 kcal/mol. The value of the global electrophilicity index (ω = 0.1865 eV) for the Ag-[BMIM][OTf] correlated with its good antibacterial activity.

Antimicrobial, antibiofilm, docking, DFT and molecular dynamics studies on click-derived isatin-thiosemicarbazone-1,2,3-triazoles.

In an effort to develop new antimicrobial and antibiofilm agents, we have designed and synthesized a novel class of isatin-thiosemicarbazone-1,2,3-triazoles through the CuAAC approach. All the synthesized hybrids were characterized by several spectral techniques such as FTIR, 1H NMR, 13C NMR, 2D NMR and HRMS. All the derivatives were evaluated for their antimicrobial and antibiofilm efficacy towards various microbial species. Triazole hybrid 8d exhibited the highest efficacy towards E. coli (MIC = 0.0067 µmol/mL) and S. aureus (MIC = 0.0067 µmol/mL), whereas, compounds 8b, 8c, 8d, 8e, 9a and terminal alkyne (10) significantly inhibited biofilm formation against S. aureus, B. subtilis and E. coli. To find out the structure-activity relationship and binding interactions of synthesized hybrids with enzymes 1KZN and 5TZ1, molecular docking for all the synthesized hybrids was carried out. DFT calculations for all hybrids and the molecular dynamics studies for compounds 9e and 9f were also performed to support the biological behavior of these hybrids.Communicated by Ramaswamy H. Sarma.

Comparison of Caudal Dexmedetomidine and Midazolam as an Adjuvant to Ropivacaine for Postoperative Pain Relief in Children Undergoing Infra-Umbilical Surgeries: A Randomized Controlled Trial.

BACKGROUND: We explored the analgesic efficacy of two non-opioid adjuvants (midazolam and dexmedetomidine) with ropivacaine in children undergoing infraumbilical surgeries. METHODS: In this parallel group randomized controlled trial, 135 children aged between 2 and 8 years were recruited. Children were randomly allocated to one of three groups: RD received 1 mL/kg of ropivacaine (0.2%) with dexmedetomidine 1 µg/kg, RM received 1 mL/kg of ropivacaine (0.2%) with midazolam 30 µg/kg, and R received 1 mL/kg of ropivacaine (0.2%) with 1 mL normal saline. The primary outcome of the present study was to determine the duration of postoperative analgesia. Secondary outcomes were assessing postoperative face, leg, activity, cry, consolability (FLACC) pain score, rescue analgesics, hemodynamics, sedation scores, and adverse effects. RESULTS: The analgesia duration was significantly prolonged in the RD and RM group (600.0 [480.0-720.0] minutes and 600.0 [480.0-720.0] minutes, respectively) compared to the R group 360.0 (300.0-480.0) minutes (P < 0.001). The FLACC score was comparatively higher in the R group compared to the RD and RM groups postoperatively. Time for the first rescue analgesia was more prolonged in RD and RM groups when compared with the R group. Postoperative sedation was higher in the RM group up to 120 minutes postoperatively compared to the RD and R groups. CONCLUSION: The combination of dexmedetomidine or midazolam with local anesthetics significantly increases the analgesia duration while minimizing adverse effects.

Cavity architecture based modulation of ligand binding tunnels in plant START domains.

The Steroidogenic acute regulatory protein (StAR)-related lipid transfer (START) domain represents an evolutionarily conserved superfamily of lipid transfer proteins widely distributed across the tree of life. Despite significant expansion in plants, knowledge about this domain remains inadequate in plants. In this work, we explore the role of cavity architectural modulations in START protein evolution and functional diversity. We use deep-learning approaches to generate plant START domain models, followed by surface accessibility studies and a comprehensive structural investigation of the rice START family. We validate 28 rice START domain models, delineate binding cavities, measure pocket volumes, and compare these with mammalian counterparts to understand evolution of binding preferences. Overall, plant START domains retain the ancestral α/ß helix-grip signature, but we find subtle variation in cavity architectures, resulting in significantly smaller ligand-binding tunnels in the plant kingdom. We identify cavity lining residues (CLRs) responsible for reduction in ancestral tunnel space, and these appear to be class specific, and unique to plants, providing a mechanism for the observed shift in domain function. For instance, mammalian cavity lining residues A135, G181 and A192 have evolved to larger CLRs across the plant kingdom, contributing to smaller sizes, minimal STARTs being the largest, while members of type-IV HD-Zip family show almost complete obliteration of lipid binding cavities, consistent with their present-day DNA binding functions. In summary, this work quantifies plant START structural & functional divergence, bridging current knowledge gaps.