Synthesis, Urease Inhibitory Activity, Molecular Docking, Dynamics, MMGBSA and DFT Studies of Hydrazone-Schiff Bases Bearing Benzimidazole Scaffold.

In this study, eleven hydrazone-Schiff bases bearing benzimidazole moiety were synthesized successfully via three step reactions and structures of these products were deduced by HR-ESI-MS, H-, and C-NMR spectroscopic techniques. Lastly, these derivatives were tested for their in vitro urease inhibitory potential. Six compounds among the series attributed excellent inhibition with IC values of 7.

Assessing the Effectiveness of a Short Injectable Treatment Regimen for Multidrug-Resistant Tuberculosis: Clinical Outcomes in Khyber Pakhtunkhwa.

Background The currently recommended treatment regimens for multidrug-resistant tuberculosis (MDR-TB) are complex, costly, prolonged (lasting at least 20 months), and often poorly tolerated. The objective of this study was to evaluate the effectiveness of the shorter treatment regimen (STR) for treating patients with MDR-TB in Khyber Pakhtunkhwa. Methodology The present study was a case series conducted at the Programmatic Management of Drug Resistant TB Unit, Lady Reading Hospital (PMDT-LRH), Khyber Pakhtunkhwa, Pakistan.

Design, synthesis, molecular docking study, and α-glucosidase inhibitory evaluation of novel hydrazide-hydrazone derivatives of 3,4-dihydroxyphenylacetic acid.

A series of novel Schiff base derivatives (1-28) of 3,4-dihydroxyphenylacetic acid were synthesized in a multi-step reaction. All the synthesized Schiff bases were obtained in high yields and their structures were determined by HNMR, CNMR, and HR-ESI-MS spectroscopy. Except for compounds 22, 26, 27, and 28, all derivatives show excellent to moderate α-glucosidase inhibition.

Enhancing catalytic activity of CrO in CO-assisted propane dehydrogenation with effective dopant engineering: a DFT-based microkinetic simulation.

Using CO as a mild oxidizing agent in propane dehydrogenation (PDH) presents an attractive pathway for the generation of propene while maintaining high selectivity. CrO is one of the most important catalysts used for the CO-assisted PDH process. In this study, the doping of CrO with single atoms such as Ge, Ir, Ni, Sn, Zn, and Zr was used for the PDH process.

Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment.

A library of novel bis-Schiff base derivatives based on thiobarbituric acid has been effectively synthesized by multi-step reactions as part of our ongoing pursuit of novel anti-diabetic agents. All these derivatives were subjected to in vitro α-glucosidase inhibitory potential testing after structural confirmation by modern spectroscopic techniques. Among them, compound 8 (IC = 0.

Exploring the synthesis, structure, spectroscopy and biological activities of novel 4-benzylidene-1-(2-(2,4-dichloro phenyl)acetyl) thiosemicarbazide derivatives: An integrated experimental and theoretical investigation.

Background: Novel α-amylase inhibitors play a crucial role in managing diabetes and obesity, contributing to improved public health by addressing these challenging and prevalent conditions. Moreover, the synthesis of anti-oxidant agents is essential due to their potential in combating oxidative stress-related diseases and promoting overall health.

Objective: Synthesis of thoisemicarbazone derivatives of 2,4-dichlorophenyl acetic acid and to screened them for their biological activities.

Novel benzimidazole derivatives as effective inhibitors of prolyl oligopeptidase: synthesis, analysis.

This research aims to discover novel derivatives having potential therapeutic applications in treating conditions related to prolyl oligopeptidase (POP) dysfunction. Novel benzimidazole derivatives have been synthesized, characterized and screened for their POP inhibition. All these derivatives showed excellent-to-good inhibitory activities in the range of IC values of 3.

Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study.

Platinum-based materials are the most widely used catalysts in propane direct dehydrogenation, which could achieve a balanced activity between both propane conversion and propene formation. One of the core issues of Pt catalysts is how to efficiently activate the strong C-H bond. It has been suggested that adding second metal promoters could greatly solve this problem.

Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity.

γ-Glutamytranspeptidase (GGT) is an important tumor biomarker that widely appears in the tumor cells. Therefore, accurate imaging and detection of GGT activity in live cells, serum and pathological cells grasp great importance for the diagnosis, management, and treatment of cancer. Herein, 2-(2-hydroxyl-phenyl)-6-chloro-4-(3H)-quinazolinone (HPQ) is considered as the fluorophore probe for the detection of GGT activity, which is known for the typical mechanism of excited-state intramolecular proton transfer (ESIPT).

Metal-Free Electrocatalysts for the Selective 2 e Oxygen Reduction Reaction: A Never-Ending Story?

Hydrogen peroxide (H O ) electrosynthesis via the 2e Oxygen Reduction Reaction (ORR) represents a highly challenging, environmentally friendly and cost-effective alternative to the current anthraquinone-based technology. Various lightweight element hetero-doped carbon nanostructures are promising and cheap metal-free electrocatalysts for H O synthesis, particularly those containing O-functionalities. The exact role of O-containing functional groups as electroactive sites for the process remains debated if not highly controversial.

Engineering the catalytic properties of CeO catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation.

HCl-assisted propane dehydrogenation (PDH) is an attractive route for propene production with good selectivity. In this study, the doping of CeO with different transition metals, including V, Mn, Fe, Co, Ni, Pd, Pt, and Cu, in the presence of HCl was investigated for PDH. The dopants have a pronounced effect on the electronic structure of pristine ceria that significantly alters the catalytic capabilities.

Pulmonary Nocardiosis In A Patient With Diabetes Mellitus.

Nocardiosis is considered as one of the rare systemic infections. It is usually prevalent in immunocompromised individuals though few cases have been reported in immunocompetent individuals as well. With the advent of new microbiological classifications and increasing progress in laboratory technology this infection is being diagnosed more frequently.

Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination.

Deep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with NR was studied using density functional theory (DFT) calculations.

Ultrasound-assisted deep eutectic solvent-based liquid-liquid microextraction for simultaneous determination of Ni (II) and Zn (II) in food samples.

A new approach was developed for the simultaneous pre-concentration and determination of Ni (II) and Zn (II) in food samples. This method is based on ultrasound-assisted liquid-liquid micro extraction using hydrophobic deep eutectic solvent (DES) and 1,10-phenanthroline as chelating agent. The effect of several parameters, such as pH, selection and volume of DES, amount of chelating agent, time of sonication and centrifugation, was studied.

A critical evaluation of the catalytic role of CO in propane dehydrogenation catalyzed by chromium oxide from a DFT-based microkinetic simulation.

Propane dehydrogenation under CO is an important catalytic route to obtain propene with a good balance between selectivity and stability. However, a precise description of the catalytic role of CO in propane dehydrogenation is still absent. In this work, we focus on the elucidation of the role of CO by using DFT-based microkinetic simulation.

Revealing the role of HBr in propane dehydrogenation on CeO(111) DFT-based microkinetic simulation.

HBr, as a soft oxidant, has been demonstrated to have a good balance between stability and selectivity in catalytic propane dehydrogenation. However, the origin of enhancements induced by HBr (hydrobromic acid) remains elusive. In this study, DFT-based microkinetic simulations were performed to reveal the reaction pathway and performance of propane dehydrogenation catalyzed by CeO in the presence of HBr.

Machine Learning Derived Blueprint for Rational Design of the Effective Single-Atom Cathode Catalyst of the Lithium-Sulfur Battery.

The "shuttle effect" and sluggish kinetics at cathode significantly hinder the further improvements of the lithium-sulfur (Li-S) battery, a candidate of next generation energy storage technology. Herein, machine learning based on high-throughput density functional theory calculations is employed to establish the pattern of polysulfides adsorption and screen the supported single-atom catalyst (SAC). The adsorptions are classified as two categories which successfully distinguish S-S bond breaking from the others.

examination of anti-parasitic, anti-Alzheimer, insecticidal and cytotoxic potential of Wallich leaves extracts.

This research study is mainly focused to evaluate the anti-parasitic, insecticidal, cytotoxic and anti-alzheimer potential of various leaf extracts of Wallich ex Bentham. 04 different extracts were prepared using solvent of different polarity to determine the best candidate for potent bioactivity i.e.

Green Synthesis of Zinc Oxide (ZnO) Nanoparticles Using Aqueous Fruit Extracts of : Their Characterizations and Biological and Environmental Applications.

In the present work, bioaugmented zinc oxide nanoparticles (ZnO-NPs) were prepared from aqueous fruit extracts of . The ZnO-NPs were characterized by different techniques such as X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, ultraviolet (UV) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), dynamic light scattering (DLS), and thermogravimetric analysis (TGA). The crystallites exhibited a mean size of 41.

Biomedical and Photo-Catalytic Application of Bio-Inspired Mediated Silver Nanoparticles.

To minimize the hazardous effect of physical and chemical synthesis of nanoparticles we focused on the green synthesis of nanoparticles. Nanotechnology is a research hotspot and catch great attention because of its versatile applications in medical, biosciences and engineering fields. Purpose of our recent study is to synthesize bio-inspired metallic silver NPs by root mediated extract.

Occurrence of adverse events in patient receiving community-based therapy for multidrug-resistant tuberculosis in Pakistan.

Introduction: Pakistan ranks 4th among 22 multidrug resistant tuberculosis (MDR-TB) high burden countries. The increasing rate of MDR-TB in Pakistan underscores the importance of effective treatment programs of drug-resistant TB. Clinical management of MDR-TB requires prolonged multidrug regimens that often cause adverse events (AEs).

Electrolytes imbalance caused by amikacin in patients receiving multi drug resistance- tuberculosis treatment at Hazara region Kpk, Pakistan.

Introduction: Multi drug resistance-tuberculosis (MDR-TB) is considered amongst one of the fatal medical and public health issue. Greater frequency of adverse reactions has been observed using 2nd line antituberculosis drugs, which rises the rate of morbidity. Hypokalemia and hyponatremia are common in patients receiving MDR-TB treatment.

Characteristics and treatment outcomes of patients with multi-drug resistant tuberculosis at a tertiary care hospital in Peshawar, Pakistan.

Objectives: To determine characteristics and treatment outcomes of multidrugs resistant tuberculosis (MDR-TB) patients and risk factors for poor outcomes in MDR-TB patients in a tertiary care hospital in Peshawar, Pakistan. 

Methods: This retrospective study was conducted at the Programmatic Management of Drug Resistant TB Unit, Lady Reading Hospital Peshawar, Pakistan and included all MDR-TB patients registered between January 2012 and December 2012. A special proforma was used for data collection.