ArticleMolecules (Basel, Switzerland)2014
In-silico analyses of sesquiterpene-related compounds on selected Leishmania enzyme-based targets.
Article in Molecules (Basel, Switzerland), 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 33 citations in OpenAlex.
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- Targeting with Structural Analogs of Natural Products the Purine Salvage Pathway inTropical medicine and infectious disease · 2024Article
- TargetingFrontiers in pharmacology · 2024Article
- Lupeol Acetate and α-Amyrin Terpenes Activity againstTropical medicine and infectious disease · 2023Article
- Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase fromMolecules (Basel, Switzerland) · 2021Article
- Identification of Kaurane-Type Diterpenes as Inhibitors of Leishmania Pteridine Reductase I.Molecules (Basel, Switzerland) · 2021Article
- Leishmanicidal Potential of Hardwickiic Acid Isolated FromFrontiers in pharmacology · 2020Article
- Computer-Aided Drug Design Using Sesquiterpene Lactones as Sources of New Structures with Potential Activity against Infectious Neglected Diseases.Molecules (Basel, Switzerland) · 2017Review
- The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.Molecules (Basel, Switzerland) · 2016Review
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A great number of sesquiterpenes are reported in the available literature as good antileishmanial leads. However, their mode of action at the molecular level has not been elucidated. The lack of molecular studies could be considered an impediment for studies seeking to improve sesquiterpene-based drug design. The present in silico study allows us to make important observations about the molecular details of the binding modes of a set of antileishmanial sesquiterpenes against four drug-enzyme targets [pteridine reductase-1 (PTR1), N-myristoyl transferase (NMT), cysteine synthase (CS), trypanothione synthetase (TryS)]. Through molecular docking it was found that two sesquiterpene coumarins are promising leads for the PTR1 and TryS inhibition purposes, and some xanthanolides also exhibited better affinity towards PTR1 and CS binding. In addition, the affinity values were clustered by Principal Component Analysis and drug-like properties were analyzed for the strongest-docking sesquiterpenes. The results are an excellent starting point for future studies of structural optimization of this kind of compounds.
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