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In silico antiplasmodial effects of phytocompounds derived from Andrographis paniculata on validated drug targets of different stages of Plasmodium falciparum

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Infectious Diseases Research 2024年第2期5卷 1-11页

作者： Funmilayo I.D.Afolayan sayo ebenezer oladokun Department of Zoology University of IbadanIbadan 200005Nigeria

Background:Andrographis paniculata has been widely reported as an herbal plant for malaria *** increasing rate of resistance to recommended antimalarial drugs has justified the need for a continuous search for new and more potent drugs that target all stages of the Plasmodium falciparum life cycle from natural plant *** study aimed to determine the antiplasmodial effect of phytocompounds derived from *** on the stages of plasmodium ***:Phytocompounds from *** were identified by Gas Chromatography-Mass Spectrophotometry(GCMS)*** phytocompounds were screened for their druggability using Lipinski’s rule of five and subjected to Absorption,Distribution,Metabolism,Excretion,Toxicity(ADMET)and druglikeness *** phytocompounds were docked against some validated drug targets at different stages of Plasmodium falciparum(hepatic,asexual,sexual,and vector targets)using PyRx software to analyze the inhibitory potential and protein-ligand ***,the stability and flexibility of the best complexes were assessed through molecular dynamics simulations at 50ns using ***:The 7a-Isopropenyl-4,5-dimethyloctahydroinden-4-yl exhibited a higher binding affinity and better stability throughout the simulation period with *** dihydrofolate reductase-thymidylate synthase and Plasmodium falciparum M1 alanyl aminopeptidase for asexual blood stage and gametocyte stage of Plasmodium falciparum,respectively than the existing ***,N-Ethyl-3-methoxy-4-methylphenethylamine was also found to have a higher binding affinity and more stability throughout the simulation period with *** purine nucleoside phosphorylase and Plasmodium falciparum gametocyte surface protein for Hepatic schizonts stage of Plasmodium falciparum and gametocyte transmission blocking stage,respectively,than the existing ***:The 7a-Isopropenyl-4,5-dimethyloctahydroinden-4-yl and N-Ethyl-3-methoxy-4

关键词： Plasmodium falciparum drug targets Andrographis paniculata molecular docking molecular dynamics

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Elucidating the molecular targets of Curcuma longa for breast cancer treatment using network pharmacology,molecular docking and molecular dynamics simulation

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Precision Medicine Research 2023年第2期5卷 16-31页

作者： Christopher Terseer Tarkaa Damilare Adebayo Oyaniyi Ridwan Abiodun Salaam Rachael Pius Ebuh Olusola Abayomi Akangbe sayo ebenezer oladokun Rodiat Omotola Sowemimo Oluwaponmile Florence Ajayi Cell Biology and Genetics Unit Department of ZoologyUniversity of IbadanIbadan 200005Nigeria Ecology and Environmental Biology Unit Department of ZoologyUniversity of IbadanIbadan 200005Nigeria

Background:To elucidate the molecular mechanisms of Curcuma longa(***)in breast cancer ***:Phytocompounds of *** were obtained from ***’s Phytochemical and Ethnobotanical *** active targets were retrieved from Bindingdb,SEA and Swiss Target Prediction *** cancer targets were retrieved from the Therapeutic Target *** Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were done using DAVID and KOBAS3.0 databases *** Cytoscape software was used to construct the phytocompound-target-pathway *** PyRx and Desmond software were utilized for molecular docking and molecular dynamics simulation ***:Out of one hundred and fifty-six phytocompounds,fifty-four modulated proteins involved in breast *** Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis indicated *** exerts its therapeutic effect through regulating several key *** docking analysis revealed that most phytocompounds of *** had a good affinity with the key *** dynamics simulation showed that ethinylestradiol formed stable ligand-protein ***:The results of this study will enhance our understanding of the potential molecular mechanisms by which *** inhibits breast cancer and lay a foundation for future experimental studies.

关键词： Curcuma longa network pharmacology breast cancer mechanism molecular docking molecular dynamics simulation

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