Chemical Constituents, In Silico Studies and In Vitro Antioxidant, Enzyme Inhibitory and Antibacterial Activities of the Algerian Essential Oil and Extracts.

The objective of this study is to evaluate, for the first time, the chemical composition and the antioxidant, enzyme inhibitory, photoprotective and antibacterial properties of the essential oil (EO) as well as its organic extracts. The analysis of the EO obtained from the aerial parts of was carried out employing the technique of gas chromatography with flame ionization detection (GC-FID) and mass spectrometry (GC-MS). Forty-four constituents were identified, constituting 91.

LC-HRESIMS-Guided Phytochemical Characterization and Bioactivity Evaluation of Filipendula hexapetala Gilib. From Algeria: Antioxidant and Anticholinesterase Potential Supported by In Silico Analysis.

Filipendula hexapetala Gilib., a medicinal plant native to Sétif, Northeastern Algeria, holds therapeutic potential, though its bioactive constituents remain underexplored. This study provides the first comprehensive analysis of its chemical composition and biological activities.

Discovery and characterization of selective lipase-inhibiting polyheterocyclic derivatives: a combined in silico and in vitro study.

Background/aim: Obesity has become a global health crisis with an increasing prevalence, necessitating the search for effective therapies. Schiff base derivatives, known for their broad pharmacological activities, have gained attention as potential antiobesity agents. This study aimed to investigate the lipase inhibitory potential of novel Schiff base derivatives and assess their drug-like properties through in vitro assays and in silico methods.

Design, synthesis, and comprehensive evaluation of novel imidazole-chromone hybrids as potent cholinesterase and α-glucosidase inhibitors.

A series of new hybrid styrylchromone (3a-3h) molecules incorporating imidazole and chromone nuclei were synthesized and characterized. A Diels-Alder cycloaddition reaction was performed on these compounds, leading to the formation of a new series of tricyclic molecules (4a-4h). The evaluation of their biological activity revealed that the cyclization of the styrylchromones significantly enhances their bioactive potential, in particular their inhibitory capacity towards acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and α-glucosidase enzymes.

Insights into the antioxidant activity and metal chelation capacity of natural marine bromophenols: role of C-O-C and C-C linkages and the catechol group.

Marine algae are an important source of phenolic compounds with multiple biological applications. Among them, bromophenols (BPs) show remarkable antioxidant activity , although their mechanisms of action remain poorly elucidated. In this study, we used density functional theory (DFT) calculations to explore in detail the antioxidant mechanism of two natural BPs (BP-I and BP-II), differing only in the bond linking their phenolic groups (C-O-C C-C).

Synthesis and Biological Assessment of Cyanopyridine-Based 1,3,4-Oxadiazole Derivatives: Anticancer Potential, Antioxidant Activity, Molecular Docking, and DFT Calculations.

A series of six novel cyanopyridine derivatives bearing a 1,3,4-oxadiazole ring have been synthesized and characterized by FTIR, C NMR, H NMR, and elemental analysis. DFT calculations were carried out to determine their molecular geometries, electronic properties, and chemical reactivity. Their cytotoxicity has been evaluated against MCF-7 and CaCo-2 human cancer cell lines using the MTT assay.

Design, synthesis and evaluation of anticancer and antioxidant properties of phenolic derivatives incorporating 4H-pyran/1,4-dihydropyridine/1,3-dihydropyrimidinone scaffolds.

Twenty-four heterocyclic derivatives bearing a phenolic moiety were prepared with good to excellent yields. Their antioxidant properties were examined using various in vitro methods, including DPPH, FRAP, metal chelation, and PRAP assays. The vanillin derivatives 6, 9, 12, and 15 showed the most pronounced antioxidant effects, with derivative 15 exhibiting the highest activity in multiple tests, indicating its antioxidant potential.

Comprehensive In Vitro and In Silico Analysis of Antimicrobial and Insecticidal Properties of Essential Oil of L. from Algeria.

This study investigated the phytochemical composition and biological activities of essential oil (EO) from Algeria, focusing on its antimicrobial, antifungal, and insecticidal properties using in vitro and in silico approaches. Gas chromatography-mass spectrometry (GC-MS) analysis identified myrtenyl acetate (57.58%), 1,8-cineole (17.

Hydroperoxyl Radical Scavenging Activity of Bromophenols from Marine Red Alga : Mechanistic Insights, Kinetic Analysis, and Influence of Physiological Media.

Bromophenols (BPs), particularly those derived from marine sources, are known for their potent radical scavenging activity, effectively neutralizing reactive oxygen species (ROS). However, their exact mechanism of action remains largely unexplored, limiting our understanding of their potential as natural antioxidants. In this study, the antiradical mechanisms of two BP derivatives ( and ), previously isolated from the marine red alga , were systematically investigated using thermodynamic and kinetic calculations.

Evaluating the multifaceted bioactivity of essential oil: the central role of eugenol.

Background/aim: L. is a versatile plant traditionally used to treat digestive and respiratory issues, improve oral health, and relieve pain, particularly in regions such as Southeast Asia, South Asia, and parts of the Middle East. Its essential oil (EO), predominantly composed of eugenol, is rich in bioactive compounds.

Novel 2-Alkoxy-3-Cyanopyridine Derivatives as Cholinesterase Inhibitors: Synthesis, Biological Evaluation, and In Silico Investigations.

Alzheimer's disease remains a major challenge in neuroscience and medicine. Cholinesterase inhibitors provide symptomatic relief but do not alter disease progression. While significant progress has been made in understanding its biology, there is an urgent need for effective therapies.

A Comprehensive Experimental and Theoretical Investigation of the Antioxidant Properties of Hispidin and Isohispidin.

This study provides a comprehensive analysis of the antioxidant activity of hispidin () and its tautomer isohispidin () using DFT calculations, corroborated by experimental data. Under physiological conditions, both tautomers demonstrated significant scavenging capacity for the HO radical, with ranging from 4.48 × 10 to 2.

A comprehensive DFT-based study of the antioxidant properties of monolignols: Mechanism, kinetics, and influence of physiological environments.

Monolignols, p-coumaryl alcohol (CouA), coniferyl alcohol (ConiA), and sinapyl alcohol (SinA), are the fundamental materials for lignin biosynthesis, a major component of lignocellulosic biomass. In the present study, we report a comprehensive analysis of the antioxidant properties of monolignols, using density functional theory (DFT) calculations. Under model physiological conditions, monolignols demonstrated a high hydroperoxyl radical scavenging capacity in polar media, with overall rate constants (k) ranging from 5.

Exploring the anticancer potential of new 3-cyanopyridine derivatives bearing N-acylhydrazone motif: Synthesis, DFT calculations, cytotoxic evaluation, molecular modeling, and antioxidant properties.

3-Cyanopyridine derivatives are known for exhibiting excellent anticancer activity due to their strong capability to inhibit various biological targets, including Pim-1 kinase, survivin, and tubulin polymerization. On the other hand, N-acylhydrazones (NAH) are known to be a very versatile motif in medicinal chemistry and drug design. Based on these data, we report in this paper, the synthesis of novel 3-cyanopyridines incorporating N-acyl hydrazine scaffold, the evaluation of their cytotoxicity on the breast (MCF-7) and ovarian (A-2780) cancer cell lines and their antioxidant properties.

Mechanistic Insights into the Antioxidant and Pro-oxidant Activities of Bromophenols from Marine Algae: A DFT Investigation.

Marine algae are a rich source of aromatic secondary metabolites, with bromophenols (BPs) receiving particular attention due to their health benefits. Despite extensive research on BPs, the understanding of their antioxidant potential, as well as their mechanisms of action at the molecular level, remains incomplete. This study utilized density functional theory (DFT) to systematically elucidate the antioxidant and pro-oxidant mechanisms of the main BP scaffolds under physiological conditions.

Unveiling potent Schiff base derivatives with selective xanthine oxidase inhibition: and approach.

This research describes the synthesis by an environmentally-friendly method, microwave irradiation, development and analysis of three novel and one previously identified Schiff base derivative as a potential inhibitor of bovine xanthine oxidase (BXO), a key enzyme implicated in the progression of gout. Meticulous experimentation revealed that these compounds (, , , and ) have noteworthy inhibitory effects on BXO, with IC50 values ranging from 149.56 µM to 263.

Exploring the Anti-Cancer Potential of Hispidin: A Comprehensive in Silico and in Vitro Study on Human Osteosarcoma Saos2 Cells.

Hispidin was initially discovered in basidiomycete Inonotus hispidus (Bull.) P. Karst and this extraordinary compound possesses immense potency and can be extracted from the wild mushroom through specialized bioreactor cultivation techniques.

A Comprehensive Study of the Radical Scavenging Activity of Rosmarinic Acid.

Rosmarinic acid () is reported in separate studies to be either an inducer or reliever of oxidative stress, and this contradiction has not been resolved. In this study, we present a comprehensive examination of the radical scavenging activity of using density functional theory calculations in comparison with experimental data. In model physiological media, exhibited strong HO radical scavenging activity with overall rate constant values of 2.

Computational assessment of the primary and secondary antioxidant potential of alkylresorcinols in physiological media.

Alkylresorcinols are a group of natural phenolic compounds found in various foods such as whole grain cereals, bread, and certain fruits. They are known for their beneficial health effects, such as anti-inflammatory and anti-cancer properties. This study aimed to evaluate the antioxidant activity of two typical alkylresorcinols namely olivetol and olivetolic acid (Oli and OliA) under physiological conditions.

Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition.

Caffeoylquinic (5-CQA) and feruloylquinic (5-FQA) acids, found in coffee and other plant sources, are known to exhibit diverse biological activities, including potential antioxidant effects. However, the underlying mechanisms of these phenolic compounds remain elusive. This paper investigates the capacity and mode of action of 5-CQA and 5-FQA as natural antioxidants acting as hydroperoxyl radical scavengers and xanthine oxidase (XO) inhibitors.

Examination of the Antioxidant Activity of Psoralidin: Computational Mechanistic Study and Impact on the ROS Level in Human Keratinocytes.

Psoralidin () is a coumestan-type compound found in L. that exhibits a broad spectrum of pharmacological properties. The current work aimed to study, for the first time, the antioxidant capacities of under physiological circumstances.

Synthesis and evaluation of the antioxidant and anti-tyrosinase activities of thiazolyl hydrazone derivatives and their application in the anti-browning of fresh-cut potato.

Tyrosinase is a key enzyme in the biosynthesis of melanin, which is responsible for the browning of foods as well as many skin disorders. In order to develop new anti-browning agents with dual antioxidant and anti-tyrosinase capacities, a series of 30 thiazolyl hydrazone derivatives were synthesized. Among the molecules prepared, 6 and 30 were found to be the most potent tyrosinase inhibitors with IC values ​​comparable to that of kojic acid.

Insights on the antiradical capacity and mechanism of phytocannabinoids: H-abstraction and electron transfer processes in physiological media and the influence of the acid-base equilibrium.

Phytocannabinoids are natural products primarily isolated from Cannabis sativa that exhibit the typical C21 terpenophenolic skeleton. This class of compounds has been shown to be effective in the treatment of various oxidation-related diseases, which has made their antioxidant properties the focus of increasing interest. In the present contribution, the primary antioxidant properties of eight representative phytocannabinoids have been systematically studied against a variety of biologically significant radical species using the density functional theory (DFT) method.

The radical scavenger capacity and mechanism of prenylated coumestan-type compounds: a DFT analysis.

The antiradical capacity and mechanisms of two representative coumestan-type compounds, namely isosojagol () and phaseoul (), were examined using quantum chemistry calculations and computational kinetics methods. From a thermodynamic point of view, the 18CH groups of the prenyl substituent have been found to be the most suitable sites for radical attacks the formal hydrogen transfer (FHT) mechanism. However, the kinetic study revealed that the reaction at these CH groups is slow and does not contribute to the overall reactivity of these compounds, which the phenolic groups mainly define.