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Theoretical Investigation of Natural Flavonoids as Dual-Action Inhibitors of Microbiologically Influenced Corrosion Using DFT, Monte Carlo, Molecular Docking, and Molecular Dynamics Simulations.

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Title: Theoretical Investigation of Natural Flavonoids as Dual-Action Inhibitors of Microbiologically Influenced Corrosion Using DFT, Monte Carlo, Molecular Docking, and Molecular Dynamics Simulations.
Authors: Al Saray BAAK; Department of Pharmacology, College of Medicine, Wasit University, Wasit, 52001, Iraq., Jasim EM; Department of Pharmacology and Toxicology, College of Pharmacy, University of Kut, Wasit, 52001, Iraq., Hameed SA; Department of Chemistry, College of Science, Wasit University, Wasit, 52001, Iraq., Ajeel ZH; Department of Pharmacology and Toxicology, College of Pharmacy, University of Kut, Wasit, 52001, Iraq., Mansour RJ; College of Agriculture, Wasit University, Wasit, 52001, Iraq., Faisal AH; College of Medical Technology, The Islamic University, Najaf, Iraq., Kadhim MM; Technical College of Engineering, University of Kut, Kut, Wasit, 52001, Iraq. Mustafa_kut88@yahoo.com.
Source: Journal of molecular modeling [J Mol Model] 2026 Jun 24; Vol. 32 (7). Date of Electronic Publication: 2026 Jun 24.
Publication Type: Journal Article
Journal Info: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Theoretical Investigation of Natural Flavonoids as Dual-Action Inhibitors of Microbiologically Influenced Corrosion Using DFT, Monte Carlo, Molecular Docking, and Molecular Dynamics Simulations.
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  Data: <searchLink fieldCode="AU" term="%22Al+Saray+BAAK%22">Al Saray BAAK</searchLink>; Department of Pharmacology, College of Medicine, Wasit University, Wasit, 52001, Iraq.<br /><searchLink fieldCode="AU" term="%22Jasim+EM%22">Jasim EM</searchLink>; Department of Pharmacology and Toxicology, College of Pharmacy, University of Kut, Wasit, 52001, Iraq.<br /><searchLink fieldCode="AU" term="%22Hameed+SA%22">Hameed SA</searchLink>; Department of Chemistry, College of Science, Wasit University, Wasit, 52001, Iraq.<br /><searchLink fieldCode="AU" term="%22Ajeel+ZH%22">Ajeel ZH</searchLink>; Department of Pharmacology and Toxicology, College of Pharmacy, University of Kut, Wasit, 52001, Iraq.<br /><searchLink fieldCode="AU" term="%22Mansour+RJ%22">Mansour RJ</searchLink>; College of Agriculture, Wasit University, Wasit, 52001, Iraq.<br /><searchLink fieldCode="AU" term="%22Faisal+AH%22">Faisal AH</searchLink>; College of Medical Technology, The Islamic University, Najaf, Iraq.<br /><searchLink fieldCode="AU" term="%22Kadhim+MM%22">Kadhim MM</searchLink>; Technical College of Engineering, University of Kut, Kut, Wasit, 52001, Iraq. Mustafa_kut88@yahoo.com.
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  Data: <searchLink fieldCode="JN" term="%229806569%22">Journal of molecular modeling</searchLink> [J Mol Model] 2026 Jun 24; Vol. 32 (7). <i>Date of Electronic Publication: </i>2026 Jun 24.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Germany <i>NLM ID: </i>9806569 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>0948-5023 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2209485023%22">09485023 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Model <i>Subsets: </i>MEDLINE
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        Value: 10.1007/s00894-026-06819-z
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        Text: English
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      – TitleFull: Theoretical Investigation of Natural Flavonoids as Dual-Action Inhibitors of Microbiologically Influenced Corrosion Using DFT, Monte Carlo, Molecular Docking, and Molecular Dynamics Simulations.
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              Text: 2026 Jun 24
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