FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386623880> ?p ?o ?g. }

• W4386623880 endingPage "14" @default.
• W4386623880 startingPage "1" @default.
• W4386623880 abstract "DNA topoisomerase I (Topo I) is a ubiquitous enzyme that plays a crucial role in resolving the topological constraints of supercoiled DNA during various cellular activities, including repair, replication, recombination, transcription, and chromatin remodeling. Multiple studies have confirmed the essential role of Topo I in nucleic acid metabolism of Leishmania donovani, the kinetoplastid parasite responsible for visceral leishmaniasis or kala-azar. Inhibition of this enzyme has shown promise as a strategy for therapy against visceral leishmaniasis. However, current treatment options suffer from limitations related to effectiveness, cost, and side effects. To address these challenges, computational methods have been employed in this study to investigate the inhibition of Leishmania donovani DNA topoisomerase I (LdTopo I) by phytochemicals derived from Indian medicinal plants known for their anti-leishmanial activity. A library of phytochemicals and known inhibitors was assembled, and virtual screening based on docking binding affinities was conducted to identify potent phytochemical inhibitors. To assess the drug-likeness of the docked phytochemicals, their physicochemical properties were predicted. Additionally, molecular dynamics (MD) simulations were performed on the docked complexes for a duration of 100 ns to evaluate their stability, intermolecular interactions, and dynamic behavior. Among all the docked phytochemicals, three compounds, namely CID23266147 (withanolide N), CID5488537 (fagopyrine), and CID100947536 (isozeylanone), exhibited the highest inhibitory potential against LdTopo I. These findings hold promise for the development of novel inhibitors targeting LdTopo I, which could potentially lead to improved therapies for visceral leishmaniasis.Communicated by Ramaswamy H. Sarma." @default.
• W4386623880 created "2023-09-13" @default.
• W4386623880 creator A5011204500 @default.
• W4386623880 creator A5012933760 @default.
• W4386623880 creator A5022116118 @default.
• W4386623880 creator A5066670912 @default.
• W4386623880 creator A5082950052 @default.
• W4386623880 date "2023-09-11" @default.
• W4386623880 modified "2023-10-18" @default.
• W4386623880 title "Computational evaluation of phytochemicals targeting DNA topoisomerase I in <i>Leishmania donovani</i>: molecular docking and molecular dynamics simulation studies" @default.
• W4386623880 cites W1884411061 @default.
• W4386623880 cites W1899286218 @default.
• W4386623880 cites W2001570602 @default.
• W4386623880 cites W2010962421 @default.
• W4386623880 cites W2020661761 @default.
• W4386623880 cites W2025395911 @default.
• W4386623880 cites W2029667189 @default.
• W4386623880 cites W2031733136 @default.
• W4386623880 cites W2034644996 @default.
• W4386623880 cites W2043990009 @default.
• W4386623880 cites W2045203645 @default.
• W4386623880 cites W2048434556 @default.
• W4386623880 cites W2073688450 @default.
• W4386623880 cites W2080516870 @default.
• W4386623880 cites W2081603201 @default.
• W4386623880 cites W2099099776 @default.
• W4386623880 cites W2103143394 @default.
• W4386623880 cites W2105649494 @default.
• W4386623880 cites W2105668062 @default.
• W4386623880 cites W2119303634 @default.
• W4386623880 cites W2132629607 @default.
• W4386623880 cites W2135536617 @default.
• W4386623880 cites W2135732933 @default.
• W4386623880 cites W2170956456 @default.
• W4386623880 cites W2222589778 @default.
• W4386623880 cites W2336040088 @default.
• W4386623880 cites W2404554678 @default.
• W4386623880 cites W2517256840 @default.
• W4386623880 cites W2593436234 @default.
• W4386623880 cites W2949305189 @default.
• W4386623880 cites W2955065562 @default.
• W4386623880 cites W3042759890 @default.
• W4386623880 cites W3048584818 @default.
• W4386623880 cites W3214388198 @default.
• W4386623880 cites W3215313713 @default.
• W4386623880 cites W4200443794 @default.
• W4386623880 cites W4236530034 @default.
• W4386623880 cites W4283761030 @default.
• W4386623880 cites W4284879360 @default.
• W4386623880 cites W4289635931 @default.
• W4386623880 cites W4296615278 @default.
• W4386623880 cites W4309313934 @default.
• W4386623880 cites W4312056161 @default.
• W4386623880 cites W4312129060 @default.
• W4386623880 cites W4313419671 @default.
• W4386623880 cites W4313557399 @default.
• W4386623880 cites W4317726545 @default.
• W4386623880 cites W4320728498 @default.
• W4386623880 doi "https://doi.org/10.1080/07391102.2023.2256865" @default.
• W4386623880 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37697722" @default.
• W4386623880 hasPublicationYear "2023" @default.
• W4386623880 type Work @default.
• W4386623880 citedByCount "0" @default.
• W4386623880 crossrefType "journal-article" @default.
• W4386623880 hasAuthorship W4386623880A5011204500 @default.
• W4386623880 hasAuthorship W4386623880A5012933760 @default.
• W4386623880 hasAuthorship W4386623880A5022116118 @default.
• W4386623880 hasAuthorship W4386623880A5066670912 @default.
• W4386623880 hasAuthorship W4386623880A5082950052 @default.
• W4386623880 hasConcept C103697762 @default.
• W4386623880 hasConcept C104317684 @default.
• W4386623880 hasConcept C10679952 @default.
• W4386623880 hasConcept C147897179 @default.
• W4386623880 hasConcept C158456008 @default.
• W4386623880 hasConcept C159110408 @default.
• W4386623880 hasConcept C181199279 @default.
• W4386623880 hasConcept C185592680 @default.
• W4386623880 hasConcept C2776555147 @default.
• W4386623880 hasConcept C2778689377 @default.
• W4386623880 hasConcept C2781333301 @default.
• W4386623880 hasConcept C41685203 @default.
• W4386623880 hasConcept C54355233 @default.
• W4386623880 hasConcept C552990157 @default.
• W4386623880 hasConcept C55493867 @default.
• W4386623880 hasConcept C56173144 @default.
• W4386623880 hasConcept C70721500 @default.
• W4386623880 hasConcept C71924100 @default.
• W4386623880 hasConcept C73573662 @default.
• W4386623880 hasConcept C86803240 @default.
• W4386623880 hasConceptScore W4386623880C103697762 @default.
• W4386623880 hasConceptScore W4386623880C104317684 @default.
• W4386623880 hasConceptScore W4386623880C10679952 @default.
• W4386623880 hasConceptScore W4386623880C147897179 @default.
• W4386623880 hasConceptScore W4386623880C158456008 @default.
• W4386623880 hasConceptScore W4386623880C159110408 @default.
• W4386623880 hasConceptScore W4386623880C181199279 @default.
• W4386623880 hasConceptScore W4386623880C185592680 @default.
• W4386623880 hasConceptScore W4386623880C2776555147 @default.

• next