Screening of novel therapeutic targets and chimeric vaccine construction against antibiotic-resistant .

is known to cause a variety of infections, including mild gastroenteritis and severe systemic disease. This bacterium has developed resistance to several antibiotics, including cephalosporins, penicillins, and fluoroquinolones. Despite significant advances in vaccine formulation against , there is no FDA-licensed vaccine available against it.

Correction: Development of a subunit vaccine against the cholangiocarcinoma causing : a computational approach.

[This corrects the article DOI: 10.3389/fimmu.2024.

Immunoinformatic-driven design and evaluation of multi-epitope mRNA vaccine targeting HIV-1 gp120.

HIV (human immunodeficiency virus) presents a global health crisis, causing significant AIDS-related deaths and over one million new infections annually. The curbing of HIV is an intricate and continuously evolving domain, marked by numerous challenges, including drug resistance and the absence of a significant cure or vaccine because of its mutating ability and diverse antigens in its envelope, prompting research for functional cures and long-term remission strategies. The endeavor to devise an HIV vaccine capable of eliciting robust and broadly cross-reactive humoral and cellular immune responses is a formidable undertaking, primarily due to the pronounced genetic heterogeneity of HIV-1, the variances observed in virus subtypes (clades) across distinct geographic regions, and the polymorphic nature of human leukocyte antigens (HLA).

Corrigendum: Computational analysis of Ayurvedic metabolites for potential treatment of drug-resistant .

[This corrects the article DOI: 10.3389/fcimb.2025.

Computational analysis of Ayurvedic metabolites for potential treatment of drug-resistant .

This study explored the effectiveness of secondary metabolites of referred traditional Ayurvedic plants in treating fungal infections, particularly targeting . Recognized as a global health threat, this fungus is notorious for its resistance to several antifungal treatments. The inhibition of lanosterol 14α-demethylase causes the depletion of ergosterol, ultimately resulting in the inhibition of fungal cell growth.

Spatial autocorrelation with environmental factors related to tuberculosis prevalence in Nepal, 2020-2023.

Background: Despite global efforts to reduce tuberculosis (TB) incidence, Nepal remains burdened by approximately 70,000 new cases annually, with an incidence rate of 229 per 100,000 people in 2022. This study investigated the geographic patterns of TB notifications in Nepal from fiscal year 2020 to 2023, focusing on environmental determinants such as land surface temperature (LST), urbanization, precipitation and cropland coverage.

Methods: This study examined the spatial association between environmental factors and TB prevalence in Nepal at the district level, utilizing Geographic Information System (GIS) techniques, bivariate Local Indicators of Spatial Association (LISA) and spatial regression analyses.

Staphylococcal Drug Resistance: Mechanisms, Therapies, and Nanoparticle Interventions.

The increasing incidence of antibiotic resistance in () poses a substantial threat to global public health. In recent decades, the evolution of bacteria and the misuse of antibiotics have led to a progressive development in drug resistance of , resulting in a worldwide rise in methicillin-resistant (MRSA) infection rates. Understanding the molecular mechanisms underlying staphylococcal drug resistance, the treatments for staphylococcal infections, and the efficacy of nanomaterials in addressing multi-drug resistance is crucial.

Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach.

Currently, polycyclic aromatic compounds in organic solar cells (OSCs) have gained substantial consideration in research communities due to their promising characteristics. Herein, polycyclic aromatic hydrocarbons (PAHs) core-based chromophores (TTFD1-TTFD6) were designed by structural modifications of peripheral acceptor groups into TTFR. The density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were carried out at B3LYP/6-311G (d, p) functional to explore insights for their structural, electronic, and photonic characteristics.

Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening.

COVID-19 is currently considered the ninth-deadliest pandemic, spreading through direct or indirect contact with infected individuals. It has imposed a consistent strain on both the financial and healthcare resources of many countries. To address this challenge, there is a pressing need for the development of new potential therapeutic agents for the treatment of this disease.

Advancing vaccine development against : A synergistic integration of omics technologies and advanced computational tools.

The liver fluke (), a neglected tropical disease (NTD), endemic to the Great Mekong Subregion (GMS), mainly afflicts the northeastern region of Thailand. It is a leading cause of cholangiocarcinoma (CCA) in humans. Presently, the treatment modalities for opisthorchiasis incorporate the use of the antihelminthic drug praziquantel, the rapid occurrence of reinfection, and the looming threat of drug resistance highlight the urgent need for vaccine development.

Development of a subunit vaccine against the cholangiocarcinoma causing : a computational approach.

is the etiological agent of the disease opisthorchiasis and related cholangiocarcinoma (CCA). It infects fish-eating mammals and more than 10 million people in Southeast Asia suffered from opisthorchiasis with a high fatality rate. The only effective drug against this parasite is Praziquantel, which has significant side effects.

PART1 facilitates tumorigenesis and inhibits ferroptosis by regulating the miR-490-3p/SLC7A11 axis in hepatocellular carcinoma.

Background: Ferroptosis is associated with cancer progression and has a promising application for treating hepatocellular carcinoma (HCC). Long non-coding RNA (lncRNA) participates widely in the regulation of ferroptosis, but the key lncRNA regulators implicated in ferroptosis and their molecular mechanisms remain to be identified.

Methods: Bioinformatic analysis was performed in R based on The Cancer Genome Atlas Program (TCGA) public database.

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells.

To improve the efficacy of organic solar cells (OSCs), novel small acceptor molecules (CTD1-CTD7) were designed by modification at the terminal acceptors of reference compound CTR. The optoelectronic properties of the investigated compounds (CTD1-CTD7) were accomplished by employing density functional theory (DFT) in combination with time-dependent density functional theory (TD-DFT). The M06 functional along with a 6-311G(d,p) basis set was utilized for calculating various parameters such as: frontier molecular orbitals (FMO), absorption maxima (λ), binding energy (E), transition density matrix (TDM), density of states (DOS), and open circuit voltage (V) of entitled chromophores.

Nanozyme-based sensing of dopamine using cobalt-doped hydroxyapatite nanocomposite from waste bones.

Dopamine is one of the most important neurotransmitters and plays a crucial role in various neurological, renal, and cardiovascular systems. However, the abnormal levels of dopamine mainly point to Parkinson's, Alzheimer's, cardiovascular diseases, etc. Hydroxyapatite (HAp), owing to its catalytic nature, nanoporous structure, easy synthesis, and biocompatibility, is a promising matrix material.

Identification of Novel Quinolone and Quinazoline Alkaloids as Phosphodiesterase 10A Inhibitors for Parkinson's Disease through a Computational Approach.

Phosphodiesterases (PDEs) are vital in signal transduction, specifically by hydrolyzing cAMP and cGMP. Within the PDE family, PDE10A is notable for its prominence in the striatum and its regulatory function over neurotransmitters in medium-spiny neurons. Given the dopamine deficiency in Parkinson's disease (PD) that affects striatal pathways, PDE10A inhibitors could offer therapeutic benefits by modulating D1 and D2 receptor signaling.

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine.

We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., ()-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (), and explored its nonlinear optical (NLO) properties.

Corrigendum: Structural informatics approach for designing an epitope-based vaccine against the brain-eating .

[This corrects the article DOI: 10.3389/fimmu.2023.

Paracetamol-Mediated Synthesis of Silver Nanoparticles and Their Functionalization with Ionic Liquid for the Colorimetric Biosensing of Ascorbic Acid.

Ascorbic acid is a vital biomolecule for human beings. When the body's level of ascorbic acid is abnormal, it can lead to a number of illnesses. Its appropriate concentration is necessary for the oxidation of prostaglandins and cyclic adenosine monophosphate, the production of dopamine, norepinephrine, epinephrine, and carnitine, and the expansion and durability of the collagen triple helix in humans.

Deciphering the Immunogenicity of Monkeypox Proteins for Designing the Potential mRNA Vaccine.

The Monkeypox virus (MPXV), an orthopox virus, is responsible for monkeypox in humans, a zoonotic disease similar to smallpox. This infection first appeared in the 1970s in humans and then in 2003, after which it kept on spreading all around the world. To date, various antivirals have been used to cure this disease, but now, MPXV has developed resistance against these, thus increasing the need for an alternative cure for this deadly disease.

Structural informatics approach for designing an epitope-based vaccine against the brain-eating .

Primary Amoebic Meningoencephalitis (PAM), a severe lethal brain disease, is caused by a parasite, , also known as the "brain-eating amoeba". The chances of a patient's recovery after being affected by this parasite are very low. Only 5% of people are known to survive this life-threatening infection.

Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-:3,4-':6,5-″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors.

A series of benzotrithiophene-based compounds (-) having D-π-D-π-A configuration were designed using a reference molecule () via incorporating pyrrole rings ( = 1-5) as the π-spacer (π). Quantum chemical calculations were performed to determine the impact of the pyrrole ring on the nonlinear optical (NLO) behavior of the above-mentioned chromophores. The optoelectronic properties of the compounds were determined at the MW1PW91/6-311G(d,p) functional.

Antimicrobial peptidase lysostaphin at subinhibitory concentrations modulates staphylococcal adherence, biofilm formation, and toxin production.

Background: The ability of antimicrobial agents to affect microbial adherence to eukaryotic cell surfaces is a promising antivirulence strategy for combating the global threat of antimicrobial resistance. Inadequate use of antimicrobials has led to widespread instances of suboptimal antibiotic concentrations around infection sites. Therefore, we aimed to examine the varying effect of an antimicrobial peptidase lysostaphin (APLss) on staphylococcal adherence to host cells, biofilm biomass formation, and toxin production as a probable method for mitigating staphylococcal virulence.

Proteome level analysis of drug-resistant for the identification of novel therapeutic candidates.

The management of infectious diseases has become more critical due to the development of novel pathogenic strains with enhanced resistance. , a gram-negative bacterium, was found to be involved in various infections of the respiratory tract, aerodigestive tract, and gastrointestinal tract. The need to explore novel drug and vaccine targets against this pathogen was triggered by the emergence of antimicrobial resistance against reported antibiotics to combat infections.

Exploration of nonlinear optical enhancement in acceptor-π-donor indacenodithiophene based derivatives structural variations: a DFT approach.

Herein, a series of indacenodithiophene-based derivatives (TNPD1-TNPD6) were designed having D-π-A architecture end capped acceptor modulation of a reference molecule (TNPR) to investigate nonlinear optical (NLO) behavior. Quantum chemical calculations were accomplished to examine electronic, structural and optical properties utilizing a density functional theory (DFT) approach at M06 functional with 6-311G(d,p) basis set. For this, natural bond orbitals (NBOs), density of states (DOS), frontier molecular orbitals (FMOs), transition density matrix (TDM) and non-linear optical (NLO) analyses were performed for TNPR and TNPD1-TNPD6.

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach.

In the current study, two organic salts ( and ) are synthesized, and then crystalline structures are characterized by FTIR, UV spectroscopy, and X-ray crystallographic studies. The organic salts and are optimized at the M06/6-311G(,)level of theory and further utilized for analysis of natural bond orbitals (NBOs), natural population, frontier molecular orbitals (FMOs), and global reactivity parameters, which confirmed the stability of the studied compounds and charge transfer phenomenon in the studied compounds. The studies further revealed that and are more stable than .