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View article: Preformulation Study of Controlled-Release Galantamine Matrix Tablets Containing Polyethylene Oxide, Hydroxypropyl Methylcellulose, and Ethylcellulose
Preformulation Study of Controlled-Release Galantamine Matrix Tablets Containing Polyethylene Oxide, Hydroxypropyl Methylcellulose, and Ethylcellulose Open
Background/Objectives: The rational design of modified-release matrix tablets requires a thorough understanding of granulometric analysis, compaction behavior, and drug release profile. In this study, we evaluated the physicochemical, gran…
View article: dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors
dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors Open
Therapeutic strategies for Alzheimer’s disease (AD) often involve inhibiting acetylcholinesterase (AChE), underscoring the need for novel inhibitors with high selectivity and minimal side effects. A detailed analysis of the protein-ligand …
Alkaloid Profiling and Anti-Cholinesterase Potential of Three Different Genera of Amaryllidaceae Collected in Ecuador: Urceolina Rchb., Clinanthus Herb. and Stenomesson Herb. Open
Ecuador is an important center of biodiversity for the plant subfamily Amaryllidoideae, known for its important bioactive molecules. This study aimed to assess the chemical and biological potential of four different Amaryllidoideae species…
Alkaloid Profiling and Anti-Cholinesterase Potential of Three Different Genera of Amaryllidaceae Collected in Ecuador: <em>Urceolina</em> Rchb., <em>Clinanthus</em> Herb., and <em>Stenomesson</em> Herb Open
Ecuador is an important center of biodiversity of the plant family Amaryllidaceae, specially the subfamily Amaryllidoideae, known as a source of important bioactive molecules. The aim of this study was to assess the chemical and biological…
View article: Machine Learning to Predict Enzyme–Substrate Interactions in Elucidation of Synthesis Pathways: A Review
Machine Learning to Predict Enzyme–Substrate Interactions in Elucidation of Synthesis Pathways: A Review Open
Enzyme–substrate interactions play a fundamental role in elucidating synthesis pathways and synthetic biology, as they allow for the understanding of important aspects of a reaction. Establishing the interaction experimentally is a slow an…
Crystal structure, quantum chemical insights, and molecular docking studies of <i>N</i>aryl-2-(<i>N</i>-<sub>disubstituted</sub>) acetamide compounds: potential inhibitors for neurodegenerative enzymes Open
The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population.
Nonlinear optical and spectroscopic properties, thermal analysis, and hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone Open
This article details the synthesis, full characterization, optical properties, theoretical analysis, evaluation of nonlinear optical properties (NLO), and determination of the hemolytic capacity of quinoline-1,3-benzodioxole chalcone(5).
Cytotoxic Activity of Amaryllidaceae Plants against Cancer Cells: Biotechnological, In Vitro, and In Silico Approaches Open
Cancer is a major cause of death and an impediment to increasing life expectancy worldwide. With the aim of finding new molecules for chemotherapeutic treatment of epidemiological relevance, ten alkaloid fractions from Amaryllidaceae speci…
CCDC 2218131: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Antioxidant activity and enzymatic of lichen substances: A study based on cyclic voltammetry and theoretical Open
The antioxidant activity of nine lichen substances, including methylatrarate (1), methyl haematommate (2), lobaric acid (3), fumarprotocetraric acid (4), sphaerophorin (5), subsphaeric acid (6), diffractaic acid (7), barbatolic acid (8) an…
View article: Antileishmanial Activity of Clinanthus milagroanthus S. Leiva & Meerow (Amaryllidaceae) Collected in Peru
Antileishmanial Activity of Clinanthus milagroanthus S. Leiva & Meerow (Amaryllidaceae) Collected in Peru Open
Leishmaniasis is a worldwide infectious parasitic disease caused by different species of protozoa of the genus Leishmania, which are transmitted to animals and humans through the bite of insects of the Psychodidae family. In the present wo…
Piperonal chalcone derivative incorporating the pyrazolo[3,4-<i>b</i>]pyridine moiety; crystal structure, spectroscopic characterization and quantum chemical investigations Open
A single crystal of a piperonal chalcone derivative was obtained, fully characterized, and crystallized by a slow evaporation technique.
Chemical Survey of Three Species of the Genus Rauhia Traub (Amaryllidaceae) Open
Plant biodiversity is an important source of compounds with medicinal properties. The alkaloid galanthamine, first isolated from Galanthus woronowii (Amaryllidaceae), is approved by the FDA for the palliative treatment of mild to moderate …
Chemical bonding analysis on MgEH15 (E = Sc and Y), highly stable clusters for hydrogen storage Open
Magnesium based alloys containing scandium and yttrium are promising materials for hydrogen storage devices due to the hydrogen absorption and desorption kinetic and thermodynamic properties, results showing the reversibility of the hydrog…
In vitro and in silico analysis of galanthine from Zephyranthes carinata as an inhibitor of acetylcholinesterase Open
Zephyranthes carinata Herb., a specie of the Amaryllidoideae subfamily, has been reported to have inhibitory activity against acetylcholinesterase. However, scientific evidence related to their bioactive alkaloids has been lacking. Thus, t…
Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease Open
Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico tests, 30 molecules o…
Chemical Profiling and Cholinesterase Inhibitory Activity of Five Phaedranassa Herb. (Amaryllidaceae) Species from Ecuador Open
It is estimated that 50 million people in the world live with dementia, 60–70% of whom suffer from Alzheimer’s disease (AD). Different factors are involved in the development of AD, including a reduction in the cholinergic neurotransmissio…
Revisiting the Rearrangement of Dewar Thiophenes Open
The mechanism for the walk rearrangement in Dewar thiophenes has been clarified theoretically by studying the evolution of chemical bonds along the intrinsic reaction coordinates. Substituent effects on the overall mechanism are assessed b…
Theoretical Study of the Antioxidant Activity of Quercetin Oxidation Products Open
It was recently shown that, when tested in cellular systems, quercetin oxidized products (Qox) have significantly better antioxidant activity than quercetin (Q) itself. The main Qox identified in the experiments are either 2,5,7,3',4'-pent…
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study Open
Cyclin-dependent kinase 2 (CDK2) is an important member of the CDK family exerting its most important function in the regulation of the cell cycle. It catalyzes the transfer of the gamma phosphate group from an ATP (adenosine triphosphate)…
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: a QM/MM study Open
Cyclin-dependent kinase 2 (CDK2) is an important member of the CDK family exerting its most important function in the regulation of the cell cycle. It catalyzes the transfer of the gamma phosphate group from an ATP (adenosine triphosphate)…
Cholinesterase Inhibition Activity, Alkaloid Profiling and Molecular Docking of Chilean Rhodophiala (Amaryllidaceae) Open
Amaryllidaceae plants are the commercial source of galanthamine, an alkaloid approved for the clinical treatment of Alzheimer’s disease. The chemistry and bioactivity of Chilean representatives of Rhodophiala genus from the family of Amary…
Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects Open
Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.
Hippeastrum reticulatum (Amaryllidaceae): Alkaloid Profiling, Biological Activities and Molecular Docking Open
The Amaryllidaceae family has proven to be a rich source of active compounds, which are characterized by unique skeleton arrangements and a broad spectrum of biological activities. The aim of this work was to perform the first detailed stu…
The effects of halogen elements on the opening of an icosahedral B12 framework Open
The fully halogenated or hydrogenated B12X122− (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation fr…