ArticlePloS one2018
Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties.
Article in PloS one, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed, 73 citations in OpenAlex.
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- Cytotoxic and Antileishmanial Potential of Pilocarpus microphyllus Essential Oil: In Vitro and In Silico Study.Chemistry & biodiversity · 2026Article
- Potential molecular targets on which methylene blue acts to promote its effects on cardiac electrophysiology, myocardial injury, and oxidative stress in spontaneously hypertensive rats submitted to cardiac ischemia and reperfusion.Acta cirurgica brasileira · 2026Article
- Novel Antischistosomal Drug Targets: Identification of Alkaloid Inhibitors of SmTGR via Integrated In Silico Methods.Pathogens (Basel, Switzerland) · 2025Article
- Exploring wide gap semiconductor characteristics inJournal of molecular modeling · 2024Article
- Molecular Docking and ADME-TOX Profiling ofAdvances in respiratory medicine · 2023Article
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- Plumbagin: A Promising In Vivo Antiparasitic Candidate againstBiomedicines · 2023Article
- Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approaches.Chemico-biological interactions · 2022Article
- Identification of Potential NewInternational journal of molecular sciences · 2022Article
- Computer-Assisted Discovery of Alkaloids with Schistosomicidal Activity.Current issues in molecular biology · 2022Article
- De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies.Advances and applications in bioinformatics and chemistry : AABC · 2022Article
- Constituents of buriti oil (Journal of biomolecular structure & dynamics · 2021Article
- Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations.Journal of computer-aided molecular design · 2021Article
- Screening possible drug molecules for Covid-19. The example of vanadium (III/IV/V) complex molecules with computational chemistry and molecular docking.Computational toxicology (Amsterdam, Netherlands) · 2021Article
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Authors and funding
10 authors at 5 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Schistosomiasis affects million people and its control is widely dependent on a single drug, praziquantel. Computational chemistry has led to the development of new tools that predict molecular properties related to pharmacological potential. We conducted a theoretical study of the imizadole alkaloids of Pilocarpus microphyllus (Rutaceae) with schistosomicidal properties. The molecules of epiisopiloturine, epiisopilosine, isopilosine, pilosine, and macaubine were evaluated using theory models (B3lyp/SDD, B3lyp/6-31+G(d,p), B3lyp/6-311++G(d,p)). Absorption, distribution, metabolization, excretion, and toxicity (ADMET) predictions were used to determine the pharmacokinetic and pharmacodynamic properties of the alkaloids. After optimization, the molecules were submitted to molecular docking calculations with the purine nucleoside phosphorylase, thioredoxin glutathione reductase, methylthioadenosine phosphorylase, arginase, uridine phosphorylase, Cathepsin B1 and histone deacetylase 8 enzymes, which are possible targets of Schistosoma mansoni. The results showed that B3lyp/6-311++G(d,p) was the optimal model to describe the properties studied. Thermodynamic analysis showed that epiisopiloturine and epiisopilosine were the most stable isomers; however, the epiisopilosine ligand achieved a superior interaction with the enzymes studied in the molecular docking experiments, which corroborated the results of previous experimental studies on schistosomiasis.
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