Phytochemical Profile, Genotoxicity, and In Silico Toxicity Assessment, Antioxidant, and Neuroprotective Effects of Clinopodium nepeta Essential Oil: Inhibition of Acetylcholinesterase, Butyrylcholinesterase, and Monoamine Oxidase.

The aim of this study was to evaluate the chemical composition, genotoxicity, in silico predicted toxicity, antioxidant activity, and neuroprotective potential of essential oil (EO) extracted from the aromatic and medicinal plant Clinopodium nepeta, native to eastern Morocco. Chemical composition was assessed by gas chromatography-mass spectrometry, revealing the presence of 19 compounds, the main ones being neoisomenthol (29.66%), dihydrocarvone (11.

A computational approach to mycolic acid biosynthesis disruption in mycobacterium tuberculosis via molluscan metabolites as KasA inhibitors.

The ongoing global health challenge posed by Mycobacterium tuberculosis, the causative agent of tuberculosis (TB), is exacerbated by the emergence of drug-resistant strains. This study explores the potential of inhibiting the KasA protein, a key component of the bacterium's type II fatty acid synthase system (FAS-II) involved in mycolic acid biosynthesis. Inhibition of KasA could disrupt the integrity of the mycobacterial cell wall, which is crucial for its survival and virulence.

Subtractive proteomics and molecular docking identify therapeutic targets and drug candidates in drug resistant Klebsiella Michiganensis THO-011.

Klebsiella michiganensis, an emerging multidrug-resistant pathogen, poses a significant public health threat. This study employed subtractive genomics to identify potential therapeutic targets in K. michiganensis THO-011.

A computational study exploring echinoderm-derived compounds for inhibition of aminoglycoside acetyltransferases.

Aminoglycoside acetyltransferases (AACs) catalyze the acetylation of aminoglycoside antibiotics, playing a major role in bacterial resistance and posing a serious threat to global healthcare. Despite growing interest in natural products, echinoderm-derived metabolites remain largely unexplored as AAC inhibitors. This study presents a comprehensive in-silico investigation into the potential of these marine compounds to inhibit four key AAC enzymes: Aminoglycoside 2'-N-acetyltransferase, AAC(3)-Ib, AAC(6')-Im, and AAC(3)-Iva.

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations.

Rho-associated protein kinase 2 (ROCK2) is a serine/threonine kinase that is crucial for regulating various physiological processes and is part of the Rho-associated coiled-coil kinase family. The dysregulation of ROCK2 has been associated with a range of diseases, making it a promising target for therapy. In this study, a chemical feature-based pharmacophore model was developed on the co-crystal ligand (5YS) of ROCK2 to conduct the virtual screening of ZINC database, resulting in 4809 hits that were further subjected to molecular docking to find the binding affinities with ROCK2 protein.

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Macrolide resistance is the ability of bacteria to survive the effects of macrolide antibiotics, which include drugs such as erythromycin, clarithromycin, and azithromycin. Efforts to combat resistance mechanisms like this frequently involve the discovery and development of new antibiotics or therapeutic strategies capable of overcoming these modifications and restoring the efficacy of current antibiotics. In this study, we explored natural products against enzymes of macrolide resistance Macrolide 2'-phosphotransferase type I (mphA or ErmE), Macrolide 2'-phosphotransferase type II (mphB), Tripartite macrolide-specific efflux pump, Erythromycin esterase EreC, and rRNA methyltransferase (ErmAM) by molecular modelling techniques.

Identification of SIRT3 modulating compounds in deep-sea fungi metabolites: Insights from molecular docking and MD simulations.

SIRT3, a crucial deacetylase that plays a key role in regulating mitochondrial acetylation, is tightly linked to metabolic processes and is essential for the maintenance of eukaryotic life. SIRT3 is a potential therapeutic target due to its key role in various diseases, including ageing, heart disease, cancer, and metabolic disorders. In this work, we aimed to identify potential SIRT3 inhibitors from the deep-sea fungal metabolites by employing molecular docking and ADMET analysis.

Ipomoea carnea Jacq. ameliorates formalin-induced paw inflammation in rats through modulation of oxidative and inflammatory pathways.

Ipomoea carnea Jacq. (I. carnea) belongs to Convolvulaceae family, that is being for the management of pain and inflammation.

p-Cymene inhibits pro-fibrotic and inflammatory mediators to prevent hepatic dysfunction.

This study evaluated the hepatoprotective potential of p-cymene (p-CYM) against two models of liver damage: ethanol (EtOH)-induced hepatocellular injury and diethylnitrosamine-carbon tetrachloride (DEN-CCl)-induced liver fibrosis (LF). HepG2 cells were treated with p-CYM or silymarin (SIL) before exposure to 10% EtOH in order to induce cellular injury. LF was induced in Sprague-Dawley rats using a single dose of DEN followed by increasing doses of CCl over 60 days.

Exploring endophytic bacteria for biocontrol and growth promotion in rice against brown spot and sheath blight diseases.

Rice is one of the world's most critical crops, serving as a staple food for more than half of the global population and playing a vital role in global food security. However, rice production is frequently threatened by diseases such as brown spot and sheath blight, which can significantly reduce yields and impact food availability. Currently, these diseases are often managed using synthetic fertilizers and fungicides, which, while effective, pose serious environmental risks due to their indiscriminate use.

Identification of novel inhibitors targeting Mycobacterium abscessus InhA through virtual screening, docking, and molecular dynamic simulations.

Effective treatment options for Mycobacterium abscessus (MAB) pulmonary diseases (PD) are limited due to inadequate drug efficacy, rising drug resistance, and genetic mutations. New compounds are urgently needed to treat MAB-PD. The MAB Enoyl Acyl Carrier Protein (ACP) Reductase InhA (MAB-InhA) plays a crucial role in mycobacterial cell death and mycolic acid (MA) biosynthesis, making it a potential drug target for new lead identification.

Association of ESR1, HER1, and HER2 Polymorphisms with Breast Cancer Risk in the KP Population, A Case-Control Study.

Breast cancer is a complex disease characterized by the uncontrolled growth of breast cells. Genetic variants in ESR1, HER1, and HER2 have been associated with breast cancer risk across different populations, with varying results. This study aimed to validate the association of ESR1 (rs2234693 and rs2046210), HER1 (rs11543848), and HER2 (rs1136201) variants with breast cancer risk in the KP population of Pakistan using a larger dataset.

A Traditional Gum Exudate From Ameliorates Etha-Nol-Mediated Gastric Ulcer in Rats: Possible Molecular Mechanisms.

(Bene) is a native Mediterranean plant that exudates a resinous therapeutic oleoresin gum used for many inflammatory-related diseases. Therefore, the present study evaluates the acute toxicity and the gastroprotective effects of gum (PAG) on ethanol-mediated gastric ulcers in rats. Sprague Dawley rats (30) were placed in 5 cages: Group A received 10% tween 20; Group B, ulcer control, received 10% tween 20; reference rats (C, received 20 mg/kg omeprazole), groups D and E received 250 and 500 mg/kg of PAG, respectively.

Citronellol Induces Apoptosis via Differential Regulation of Caspase-3, NF-κB, and JAK2 Signaling Pathways in Glioblastoma Cell Line.

Citronellol (CT) is a naturally occurring lipophilic monoterpenoid which has shown anticancer effects in numerous cancerous cell lines. This study was, therefore, designed to examine CT's potential as an anticancer agent against glioblastoma (GBM). Network pharmacology analysis was employed to identify potential anticancer targets of CT.

Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases.

The epidermal growth factor receptor (EGFR), a crucial component of cellular signaling pathways, is frequently dysregulated in a range of cancers. EGFR targeting has become a viable approach in the development of anti-cancer medications. This study employs an integrated approach to drug discovery, combining multiple computational methodologies to identify potential EGFR inhibitors.

Therapeutic Effects of Liposomal Resveratrol in the Mitigation of Diabetic Nephropathy via Modulating Inflammatory Response, Oxidative Stress, and Apoptosis.

An important factor in the development of diabetes and its associated consequences is prolonged chronic hyperglycemia, which weakens the antioxidant defense system and produces reactive oxygen species. Phytochemicals have been found to scavenge free radicals and exhibit antioxidant effects necessary to increase insulin sensitivity and reduce the development of diabetes-related complications. Current treatments for managing diabetes and diabetic nephropathy are often not very effective and come with several limitations and side effects.

Authentication of Honey from the Middle Atlas Mountains of Morocco: Physicochemical Properties, Mineral Content, Sugar, Polyphenol Profiles, and Antioxidant Capacity.

The jujube honey from the Moroccan Middle Atlas area is thoroughly described in this study, which takes into account melissopalynological, physicochemical, antioxidant, mineral, and phytochemical characteristics. Twelve samples of jujube honey underwent in-depth analyses between 2019 and 2021. The honey's unifloral origin was confirmed by pollen analysis, which revealed that pollen predominated along with pollen from 21 other species.

Insilico discovery of novel Phosphodiesterase 4 (PDE4) inhibitors for the treatment of psoriasis: Insights from computer aided drug design approaches.

Psoriasis is chronic immune-mediated inflammatory disorder characterized by various comorbidities, erythematous plaques with silvery scale which can lead to psoriatic arthritis. The phosphodiesterase 4 (PDE4) protein is a potential drug target to control Psoriasis. In the current study, pharmacophore-based virtual screening of Diversity library of ChemDiv database was first performed, and then the screened hits were docked to the active site of PDE4 to choose the best binding modes.

In silico discovery of druggable targets in Citrobacter koseri using echinoderm metabolites and molecular dynamics simulation.

Citrobacter koseri causes infection in people who are immunocompromised. Without effective antibiotics, these infections can become severe and life-threatening, so effective drugs are essential to treat these infections. Utilizing subtractive genomics, 2699 ORFs were predicted and translated into amino acid sequences.

Investigating the role of keratin proteins and microbial associations in hereditary and pathogenic alopecia.

The purpose of this research was to identify the role of keratin proteins in causing inherited as well as pathogenic alopecia, pinpoint deleterious SNPs, and predict structural changes affecting protein-protein interactions in hair disorders. To elucidate the role of keratin proteins and genetic mutations in alopecia by analyzing protein structures through bioinformatics and identifying a mutation in the LPAR6 gene. It sought to identify the microorganisms linked to alopecia and conducted a comprehensive bioinformatics analysis of proteins with unknown experimental structures and molecular simulation analysis.