Fhezt Bioinformatics

Superoxide dismutase 1 (SOD1), a copper-dependent enzyme, facilitates the conversion of superoxide anions into hydrogen peroxide and oxygen, thereby regulating superoxide levels. Dysfunctions in SOD1 have been linked to neurodegenerative disorders such as amyotrophic lateral sclerosis, as well as liver and lung cancers. This study aimed to identify SOD1 modulators using in silico rational virtual enrichment screening, pharmacokinetics, docking, and molecular dynamic simulation (MDS)....

Rational virtual screening, ADME, and molecular simulation studies of potential inhibitors of human superoxide dismutase 1 in a dysfunctional antioxidant system Superoxide dismutase 1 (SOD1), a copper-dependent enzyme, facilitates the conversion of superoxide anions into hydrogen peroxide and oxygen, thereby regulating superoxide levels. Dysfunctions in SO…

Cymbopogon citratus (DC) Stapf., is utilized in both culinary and medicinal contexts, wherein its extracts demonstrate a range of therapeutic properties, including antidiabetic, antioxidant, and anti-inflammatory activities. This investigation aimed to computationally analyze phytochemicals of C. citratus, evaluating their pharmacokinetics and binding dynamics. The findings revealed a combination of high and low gastrointestinal absorption (GIA) for C. citratus (DC.) phytochemicals, with some exhibiting permeability across the blood-brain barrier (BBB)....

ADME, Molecular Targets, Docking and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.) Cymbopogon citratus (DC) Stapf., is utilized in both culinary and medicinal contexts, wherein its extracts demonstrate a range of therapeutic properties, including antidiabetic, antioxidant, and an…

Introduction: The study investigated the molecular effects of human exposure to commonly used pesticides in Nigeria. Methods: Utilizing computational methods like clustering analysis, toxicokinetic predictions, molecular docking, and molecular dynamic (MD) simulation, various health impacts were identified. Results and Discussion: The results revealed significant gastrointestinal absorption, P-glycoprotein bypass, blood-brain barrier pe*******on, and cytochrome P450 inhibition for certain pesticide agents....

In Silico Toxicological Analysis of Active Compounds Present in Selected Pesticides Sold in South-West Nigeria Introduction: The study investigated the molecular effects of human exposure to commonly used pesticides in Nigeria. Methods: Utilizing computational methods like clustering analysis, toxicokinetic…

Introduction Exposure to rotenone could directly affects the function of mitochondrial which leads to neurodegeneration. This study evaluated the therapeutic potential of taxifolin (Huāqí sōng dài; 花旗松甙) to alleviate metabolic and neurochemical alterations in the hippocampal and cortical region of brain of rotenone-toxified rats. Methods Male Wistar rats were subcutaneously administered 1.5 mg/kg rotenone for 10 days, followed by post-treatment with varying doses of taxifolin (0.25, 0.5 and 1.0 mg/kg) for 3 days through the same route....

Taxifolin alleviate metabolic and neurochemical alterations in the hippocampus and cortex of rats with rotenone-induced toxicity: In vivo and in silico insight Introduction Exposure to rotenone could directly affects the function of mitochondrial which leads to neurodegeneration. This study evaluated the therapeutic potential of taxifolin (Huāqí sōng dài;…

Annona muricata Lin is known for its ethnomedicinal uses as food, decoctions, or infusions to address various conditions like skin infections, fever, diabetes, insomnia, malaria, hypertension, nervous disorders, diarrhea, and cancer. The study aimed to analyze the phytochemicals such as acetogenins, alkaloids, cyclopeptides, and flavonoids, present in A. muricata fruit, evaluate their pharmacokinetics, and understand binding dynamics with key molecular targets relevant to human well-being....

In silico ADME and molecular simulation studies of pharmacological activities of phytoconstituents of Annona muricata (L.) fruit Annona muricata Lin is known for its ethnomedicinal uses as food, decoctions, or infusions to address various conditions like skin infections, fever, diabetes, insomnia, malaria, hypertension, nerv…