Molecular Docking Analysis of Some Nrf2 Activators as Therapeutic Agents for the Control of Schistosomiasis
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This preprint used in silico molecular docking to evaluate the antischistosomal potential of three Nrf2 activators—curcumin, resveratrol, and sulforaphane—against four Schistosoma mansoni enzymes (adenylate cyclase, farnesyl diphosphate synthase, geranylgeranyl diphosphate synthase, and thioredoxin glutathione reductase) using AlphaFold-predicted protein structures, PubChem-derived ligand structures, and PyRx docking with interaction visualization. The study also predicted ligand ADMET properties with ADMETlab3.0 and reported that resveratrol and curcumin showed the highest binding affinities overall across specific enzyme targets (notably S. mansoni adenylate cyclase for resveratrol and S. mansoni geranylgeranyl diphosphate synthase/thioredoxin glutathione reductase for curcumin), while all ligands passed Lipinski’s rule of five. A major caveat is that findings are purely computational and the manuscript is not peer reviewed. The paper does not explicitly discuss endometriosis or adenomyosis; it was included in the corpus via a keyword match in the upstream search index.
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Abstract
Abstract This study assessed the antischistosomal potentials of Curcumin, resveratrol and sulforaphane in silico . Sequences of Schistosoma mansoni adenylate cyclase, farnesyl diphosphate synthase, geranylgeranyl diphosphate synthase and thioredoxin glutathione reductase were retrieved from UniProt database, then used to query AlphaFold database for structural similarity and the predicted 3D structures were downloaded and saved in PDB format. Curcumin, resveratrol and sulforaphane were searched in PubChem and their 3D structures downloaded in sdf format. The enzymes and ligands were individually imported into PyRx virtual screening tool, underwent universal force field preparation before being converted to the pdbqt format. Molecular docking was then conducted and the interactions visualized using Biovia discovery studio visualizer. The absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics of the ligands were predicted in ADMETlab3.0. Resveratrol and Curcumin had the highest binding affinities of -8.0 and − 7.4 kcal/mol, respectively with S. mansoni adenylate cyclase. A similar pattern was observed between S. mansoni farnesyl diphosphate synthase with the compounds. Curcumin had the highest binding affinity (-8.5 kcal/mol) with S. mansoni geranylgeranyl diphosphate synthase, followed by resveratrol (–6.9kcal/mol). Binding affinities of -8.0, -7.5, and − 3.3 kcal/mol were exhibited by the complexes of S. mansoni thioredoxin glutathione reductase with curcumin, resveratrol and sulforaphane respectively. The compounds have all passed the Lipinski’s rule of five. Conclusively, curcumin is the most potent inhibitor of S. mansoni thioredoxin glutathione reductase and geranylgeranyl diphosphate synthase, followed by resveratrol, while resveratrol showed most promising activity against S. mansoni adenylate cyclase and farnesyl diphosphate synthase, followed by curcumin.
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Molecular Docking Analysis of Some Nrf2 Activators as Therapeutic Agents for the Control of Schistosomiasis | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Molecular Docking Analysis of Some Nrf2 Activators as Therapeutic Agents for the Control of Schistosomiasis Umar Aliyu Umar This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8260320/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract This study assessed the antischistosomal potentials of Curcumin, resveratrol and sulforaphane in silico . Sequences of Schistosoma mansoni adenylate cyclase, farnesyl diphosphate synthase, geranylgeranyl diphosphate synthase and thioredoxin glutathione reductase were retrieved from UniProt database, then used to query AlphaFold database for structural similarity and the predicted 3D structures were downloaded and saved in PDB format. Curcumin, resveratrol and sulforaphane were searched in PubChem and their 3D structures downloaded in sdf format. The enzymes and ligands were individually imported into PyRx virtual screening tool, underwent universal force field preparation before being converted to the pdbqt format. Molecular docking was then conducted and the interactions visualized using Biovia discovery studio visualizer. The absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics of the ligands were predicted in ADMETlab3.0. Resveratrol and Curcumin had the highest binding affinities of -8.0 and − 7.4 kcal/mol, respectively with S. mansoni adenylate cyclase. A similar pattern was observed between S. mansoni farnesyl diphosphate synthase with the compounds. Curcumin had the highest binding affinity (-8.5 kcal/mol) with S. mansoni geranylgeranyl diphosphate synthase, followed by resveratrol (–6.9kcal/mol). Binding affinities of -8.0, -7.5, and − 3.3 kcal/mol were exhibited by the complexes of S. mansoni thioredoxin glutathione reductase with curcumin, resveratrol and sulforaphane respectively. The compounds have all passed the Lipinski’s rule of five. Conclusively, curcumin is the most potent inhibitor of S. mansoni thioredoxin glutathione reductase and geranylgeranyl diphosphate synthase, followed by resveratrol, while resveratrol showed most promising activity against S. mansoni adenylate cyclase and farnesyl diphosphate synthase, followed by curcumin. Computational Biology Schistosomiasis curcumin resveratrol sulforaphane molecular docking Full Text Additional Declarations The authors declare no competing interests. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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Sequences of \u003cem\u003eSchistosoma mansoni\u003c/em\u003e adenylate cyclase, farnesyl diphosphate synthase, geranylgeranyl diphosphate synthase and thioredoxin glutathione reductase were retrieved from UniProt database, then used to query AlphaFold database for structural similarity and the predicted 3D structures were downloaded and saved in PDB format. Curcumin, resveratrol and sulforaphane were searched in PubChem and their 3D structures downloaded in sdf format. The enzymes and ligands were individually imported into PyRx virtual screening tool, underwent universal force field preparation before being converted to the pdbqt format. Molecular docking was then conducted and the interactions visualized using Biovia discovery studio visualizer. The absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics of the ligands were predicted in ADMETlab3.0. Resveratrol and Curcumin had the highest binding affinities of -8.0 and \u0026minus;\u0026thinsp;7.4 kcal/mol, respectively with \u003cem\u003eS. mansoni\u003c/em\u003e adenylate cyclase. A similar pattern was observed between \u003cem\u003eS. mansoni\u003c/em\u003e farnesyl diphosphate synthase with the compounds. Curcumin had the highest binding affinity (-8.5 kcal/mol) with \u003cem\u003eS. mansoni\u003c/em\u003e geranylgeranyl diphosphate synthase, followed by resveratrol (\u0026ndash;6.9kcal/mol). Binding affinities of -8.0, -7.5, and \u0026minus;\u0026thinsp;3.3 kcal/mol were exhibited by the complexes of \u003cem\u003eS. mansoni\u003c/em\u003e thioredoxin glutathione reductase with curcumin, resveratrol and sulforaphane respectively. The compounds have all passed the Lipinski\u0026rsquo;s rule of five. 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