2021
DOI: 10.1186/s43141-021-00256-6
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Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Abstract: Background Moscatilin is a bibenzyl derivative (stilbenoid), mainly found in Dendrobium species. This plant-derived chemical is a potential cytotoxic anticancer drug that acts against different cancer types. The present study compared the structural interactions of Moscatilin along with five clinically relevant drugs against two target proteins, viz., Anaphase-Promoting Complex subunit 10/Death of Cyclase 1 and Pyruvate Kinase Muscle isozyme M2 in silico. Out of five clinical ligands, four were… Show more

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Cited by 12 publications
(5 citation statements)
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“…The values for the given nanoparticles were approximately in same range with less value variation. The blood-brain barrier (BBB) was examined in relation to medication distribution (Pujari et al 2021). Because the blood-brain barrier tells us whether or not the nanoparticles will cross the brain barrier, it is crucial.…”
Section: 2) Binding Energy Comparisonmentioning
confidence: 99%
“…The values for the given nanoparticles were approximately in same range with less value variation. The blood-brain barrier (BBB) was examined in relation to medication distribution (Pujari et al 2021). Because the blood-brain barrier tells us whether or not the nanoparticles will cross the brain barrier, it is crucial.…”
Section: 2) Binding Energy Comparisonmentioning
confidence: 99%
“…Molecular docking was also done using the PatchDock web server [18,19]. The ligands were minimized using UFF force field in Avogadro and then saved as PDB files.…”
Section: Molecular Docking With Patchdockmentioning
confidence: 99%
“…The ADMET properties of a molecule encompass its absorption, distribution, metabolism, excretion, and toxicity within the human body. The properties mentioned above are important components of a drug molecule's pharmacokinetic profile [42]. They play a crucial role in evaluating the drug's pharmacodynamic activities.…”
Section: Drug-likeness Evaluation and In Silico Admet Predictionmentioning
confidence: 99%