Phytochemical profiling and evaluation of compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses.

Background: has long been recognized for its therapeutic properties against various diseases. Among these is leishmaniasis, a parasitic infection that remains a global health challenge. Targeting Leishmania N-myristoyltransferase (NMT), a crucial enzyme for parasite survival, represents a promising therapeutic approach.

Thirty-day oral exposure to acetamiprid induces biochemical and histological alterations in rat pancreas: protective effects of carnosine supplementation.

Acetamiprid is a neonicotinoid insecticide used against various insect pests. Serious concerns are emerging regarding their adverse effects on non-target organisms and organs. This study aimed to investigate the mechanistic toxic effect of oral administration of acetamiprid at 21.

Computational exploration of novel ketoprofen derivatives: Molecular dynamics simulations and MM-PBSA calculations for COX-2 inhibition as promising anti-inflammatory drugs.

Computer-aided drug design is widely employed to identify novel compounds for therapeutic applications. Ketoprofen (KTP), a commonly used and marketed nonsteroidal anti-inflammatory drug (NSAID), is effective in treating pain, fever, inflammation, and some cancers. In this research, we explored the behavior of six analogues designed by structurally modifying the KTP molecule.

Discovery of novel MLK4 inhibitors against colorectal cancer through computational approaches.

Colorectal cancer (CRC) is a significant health issue globally, affecting approximately 10 % of the world's population. The prevalence of CRC highlights the need for effective treatments and prevention strategies. The current therapeutic option, such as chemotherapy, has significant side effects.

From farm to pharma: Investigation of the therapeutic potential of the dietary plants Apium graveolens L., Coriandrum sativum, and Mentha longifolia, as AhR modulators for Immunotherapy.

Autoimmune diseases represent a complex array of conditions where the body's immune system mistakenly attacks its own tissues. These disorders, affecting millions worldwide, encompass a broad spectrum of conditions ranging from rheumatoid arthritis and multiple sclerosis to lupus and type 1 diabetes. The Aryl hydrocarbon receptor (AhR) translocator, expressed across immune and other cell types, plays crucial roles in immune disorders and inflammatory diseases.

Toward maritime sustainability in GCC countries: What role do economic freedom and human capital play?

Gulf Cooperation Council (GCC) members have recently experienced rapid environmental degradation. Although there has been a boom in studies investigating the causes of environmental degradation, little is known about the drivers of maritime sustainability. This study examines the impacts of economic freedom and human capital on the fishing grounds footprint in GCC countries between 2000 and 2021.

Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation.

This study delves into the therapeutic efficacy of A. pyrethrum in addressing vitiligo, a chronic inflammatory disorder known for inducing psychological distress and elevating susceptibility to autoimmune diseases. Notably, JAK inhibitors have emerged as promising candidates for treating immune dermatoses, including vitiligo.

Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling.

Context: In this study, we delve into the physical characteristics of six hydride perovskites of ABH-type materials (CsCaH, CsSrH, KMgH, LiBaH, NaBeH, and RbCaH). Our investigation primarily focuses on assessing their structural stability by determining the enthalpy of formation and examining the dispersion of phonons. Using band structure calculations, we discern the characteristics of semiconductors, observing a direct bandgap in all four perovskites except NaBeH and KMgH, which exhibit indirect gaps.

Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms.

Context: This theoretical study explores the antioxidant activity of five bromophenol analogs, with a particular focus on their interaction with different solvent environments of varying polarities. Key findings include the correlation between increased solvent polarity and enhanced antioxidant activity of these analogs, comparable in some instances to ascorbic acid. Notably, compound 5, developed by our research team, demonstrates superior antioxidant activity in both lipid and aqueous solutions, surpassing that of ascorbic acid and other tested analogs.

Nonlinear optical properties of azo sulfonamide derivatives.

Context: The present work deals with the linear and nonlinear optical properties such as the dipole moment, polarizability, total hyperpolarizability, electric field-induced second harmonic generation, and hyper-Rayleigh scattering first hyperpolarizability of four heterocyclic azo compounds containing the sulfonamide group considered promise in nonlinear optic. The obtained polarizability and hyperpolarizability were supported by the frontier molecular orbital analysis. The properties have been effectively estimated and thoroughly examined to shed light on the nonlinear optical activity based on the density functional theory.

Non-acute exposure of neonicotinoids, health risk assessment, and evidence integration: a systematic review.

Neonicotinoid pesticides are utilized against an extensive range of insects. A growing body of evidence supports that these neuro-active insecticides are classified as toxicants in invertebrates. However, there is limited published data regarding their toxicity in vertebrates and mammals.

Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis.

Theoretical computations of pyrimidine-based azo dyes were performed by the DFT approach using the B3LYP/6 - 31G(d,p) basis set. The molecules were optimized based on the same basis set by calculating the minimum energy. FMOs, DOS and GCRD were computed for kinetic stability and chemical reactivity of the selected compounds.

A survey into the utilization of probiotics and medicinal plants among individuals afflicted with gastrointestinal disorders in healthcare institutions in Saïda, Algeria.

Functional gastrointestinal (GI) disorders are recognized as a major public health concern worldwide. These disorders involve persistent digestive symptoms indicative of digestive tract dysfunction. A survey examining the utilisation of probiotics and medicinal plants as supplementary treatments was conducted on 160 patients with GI disorders at healthcare institutions in Saïda from March to April 2023 using questionnaires that had been previously adapted and tested for reliability with Cronbach's alpha test.

Exploring the Therapeutic Potential of Polyphenols in Targeting Biomarkers of Colorectal Cancer: An Evaluation.

Background: Colorectal cancer (CRC) is a major contributor to cancer-related deaths worldwide, driving the need for effective anticancer therapies with fewer side effects. The exploration of Ginkgo biloba, a natural source, offers a hopeful avenue for novel treatments targeting key colorectal biomarkers involved in CRC treatment.

Objective: The aim of this study was to explore the binding affinity of natural molecules derived from to essential biomarkers associated with CRC, including Kirsten rat sarcoma virus, neuroblastoma RAS mutations, serine/threonine-protein kinase B-Raf, phosphatidylinositol 3'-kinase, and deleted colorectal cancer, using molecular docking.

Identification of approved drugs with ALDH1A1 inhibitory potential aimed at enhancing chemotherapy sensitivity in cancer cells: an in-silico drug repurposing approach.

The aldehyde dehydrogenase 1A1 (ALDH1A1) also known as retinal dehydrogenase, is an enzyme normally involved in the cellular metabolism, development and detoxification processes in healthy cells. However, it's also considered a cancer stem cell marker and its high levels of expression in several cancers, including breast, lung, ovarian, and colon cancer have been associated with poor prognosis and resistance to chemotherapy. Given its crucial role in chemotherapy resistance by detoxification of chemotherapeutic drugs, ALDH1A1 has attracted significant research interest as a potential therapeutic target for cancer.

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the NbScAC (A = Al, Si) compounds.

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined NbScAC MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability.

Draft genome sequencing data of BT22, a vancomycin-resistant opportunistic pathogen isolated from hospital effluents.

A vancomycin-resistant Gram-positive bacterium of the genus , designated as BT22, was isolated from untreated hospital effluents at Chettia Chlef Hospital. The complete genome of strain BT22 was sequenced using the Illumina MiSeq platform, revealing a total length of 2,577,707 bp, with 2462 coding sequences (CDS) and an average G+C content of 38.00 mol%.

Modeling the Antiviral Activity of Polyphenols against Variola: Exploration of Inhibitory Candidates for TMPK and TMPK Enzymes.

Background: The aim of this study is to use modeling methods to estimate the antiviral activity of natural molecules extracted from for the treatment of variola which is a zoonotic disease posing a growing threat to human survival. The recent spread of variola in nonendemic countries and the possibility of its use as a bioterrorism weapon have made it a global threat once again. Therefore, the search for new antiviral therapies with reduced side effects is necessary.

Antimalarial drug discovery against malaria parasites through haplopine modification: An advanced computational approach.

The widespread emergence of antimalarial drug resistance has created a major threat to public health. Malaria is a life-threatening infectious disease caused by Plasmodium spp., which includes Apicoplast DNA polymerase and Plasmodium falciparum cysteine protease falcipain-2.

Adsorption of Methylene Blue Dye by Cetyltrimethylammonium Bromide Intercalated Polyaniline-Functionalized Montmorillonite Clay Nanocomposite: Kinetics, Isotherms, and Mechanism Study.

In this study, new adsorbents were prepared by modifying a montmorillonite clay (Mt) with cethyltrimethyl ammonium bromide (CTAB) to form CTAB-Mt, followed by a second modification process with polyaniline (PAni) to form PAni@CTAB-Mt by in situ polymerization of aniline. X-ray diffraction (XRD), X-ray fluorescence spectroscopy (XRF), X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), transmission electron microscopy (TEM), cyclic voltammetry (CV) and the Brunauer-Emmett-Teller (BET) technique were used to characterize the samples. These adsorbents were used in a batch process to remove methylene blue (MB) from aqueous solution.

An investigation of the apoptosis-inducing activity of corosolic acid in breast cancer cells.

Objectives: Breast cancer is the most prevalent cancer among females with different molecular subtypes. Corosolic acid is a pentacyclic triterpenoid with anti-cancer properties.

Materials And Methods: The MTT assay was used to assess the cytotoxic activity of corosolic acid on MDA-MB-231 and MCF7 cell lines.

The impact of methanol mass transport on its conversion for the production of hydrogen and oxygenated reactive species in sono-irradiated aqueous solution.

This study aims principally to assess numerically the impact of methanol mass transport (i.e., evaporation/condensation across the acoustic bubble wall) on the thermodynamics and chemical effects (methanol conversion, hydrogen and oxygenated reactive species production) of acoustic cavitation in sono-irradiated aqueous solution.

Ferro-piezoelectricity in emerging Janus monolayer BMX (M = Ga, In and X = S, Se): investigations.

Nanoscale materials with inter-correlation characteristics are fundamental for developing high performance devices and applications. Hence theoretical research into unprecedented two-dimensional (2D) materials is crucial for improving understanding, especially when piezoelectricity is merged with other unique properties such as ferroelectricity. In this work, an unexplored 2D Janus family BMX (M = Ga, In and X = S, Se) corresponding to group-III ternary chalcogenides has been explored.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.

Effect of isopropyl side chain branching and different anions on electronic structure, vibrational spectra, and hydrogen bonding of isopropyl-imidazolium-based ionic liquids: Experimental and theoretical investigations.

In the present work, four branched methylated, 1,2-dimethyl-3-isopropyl-imidazolium (i-[CDmim]) and protonated,1-methyl-3-isopropyl-imidazolium (i-[Cmim])-based ionic liquids (ILs) with varying anion (Br, BF, PF, and NTf) were synthesized and investigated by NMR, infrared (IR) and Raman spectroscopy. Based on infrared and Raman spectroscopy, complete vibrational assignments have been performed. The IR and Raman analysis revealed that the vibrational spectra are virtually unaffected upon methylation, while significant frequency changes were observed by changing anion.