Heze-Sapience International

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). Xanthine dehydrogenase/oxidase (XDH) emerged as the primary human molecular target of C. citratus phytocompounds, while XDH and Matrix metalloproteinase-9 (MMP9) have central connectivity in the protein interaction network. Orientin has best binding affinity with XDH (-9.083 kcal.mol-1) and MMP9 (-9.051 kcal.mol-1). Molecular dynamic (MD) simulations indicated the favorable stability and interactions of XDH with Orientin and Quercetin, respectively. In summary, this investigation underscores the potential of twenty-six (26) in C. citratus extract to combating cancer and neurodegenerative diseases through mechanisms targeting XDH and MMP9.

Get full paper: https://www.researchgate.net/publication/381698474_ADME_Molecular_Targets_Docking_and_Dynamic_Simulation_Studies_of_Phytoconstituents_of_Cymbopogon_citratus_DC

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 penetration, and cytochrome P450 inhibition for certain pesticide agents. Notably, oxathiapiprolin showed hepatotoxicity, propanil exhibited drug-induced liver injury (DILI), and 2,4-dichloro-phenoxyacetic acid demonstrated carcinogenicity. Respiratory toxicity was predicted for most pesticides, except propanil and N-(2,6-diethylphenyl) acetamide. Molecular targets were identified, such as bifenthrin targeting programmed cell death 1 ligand 1 and Atrazine targeting potassium voltage-gated channel subfamily H member 3. Binding affinities were computed, with oxathiapiprolin showing-6.526 kcal/mol with short transient receptor potential channel 7. Molecular dynamic simulations indicated significant binding energy changes over time. Atrazine’s binding with potassium voltage-gated channel subfamily H member 3 exhibited a total binding energy ΔGbind of-39.410 kcal/mol and-49.135 kcal/mol at 0 ns and 100 ns, respectively. Oxathiapiprolin’s binding with short transient receptor potential channel 7 showed ΔGbind of-53.481 kcal/ mol and-44.122 kcal/mol at 0 ns and 100 ns.
Conclusion: This study suggests potential hepatotoxicity and carcinogenicity of certain pesticides, emphasizing the need for environmental monitoring and stringent regulations to safeguard public health.

Get full paper: https://www.researchgate.net/publication/382749801_IN_SILICO_TOXICOLOGICAL_ANALYSIS_OF_ACTIVE_COMPOUNDS_PRESENT_IN_SELECTED_PESTICIDES_SOLD_IN_SOUTH-WEST_NIGERIA

ADME, Molecular Targets, Docking and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

In Silico Toxicological Analysis of Active Compounds Present in Selected Pesticides Sold in South-West Nigeria