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Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis.

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Title: Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis.
Authors: Anadebe VC; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Department of Chemical Engineering, Alex Ekwueme Federal University, Ndufu Alike, PMB 1010, Abakaliki, Ebonyi State, Nigeria. Electronic address: anadebe.valentine@funai.edu.ng., Awere CO; Department of Biotechnology, Sci. Campus, Alagappa University, Karaikudi, 630003, Tami Nadu, India., Thakur A; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Division of Research and Development, Lovely Professional University, Punjab, 144411, India. Electronic address: thakurabhinay96@gmail.com., Katin KP; National Research Nuclear University, MEPhI, Kashirskoe Shosse 31, Moscow, 115409, Russian Federation., Berdimurodov E; School of Medicine, Central Asian University, Tashkent, 111221, Uzbekistan; University of Tashkent for Applied Sciences, Str. Gavhar 1, Tashkent, 100149, Uzbekistan; Faculty of Chemistry, National University of Uzbekistan, Tashkent, 100034, Uzbekistan., Boublia A; Université de Lorraine, CNRS, L2CM, F-54000, Nancy, France., Alanazi AK; Department of Chemistry, College of Science, Taif University, Taif, Saudi Arabia., Egbosiuba TC; Chemical Engineering Department, Chukwuemeka Odumegwu Ojukwu University, Anambra State, Nigeria; Linda and Bipin Doshi, Chemical Engineering Department, Missouri University of Science and Technology, Rolla, MO, 65409, United States of America., Benguerba Y; Laboratoire de Biopharmacie Et Pharmacotechnie (LBPT), Université Ferhat ABBAS Sétif-1, 19000, Sétif, Algeria. Electronic address: benguerbayacine@yahoo.fr., Ebenso EE; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa. Electronic address: ebensee@unisa.ac.za.
Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jan; Vol. 142, pp. 109193. Date of Electronic Publication: 2025 Oct 15.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis.
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  Data: <searchLink fieldCode="AU" term="%22Anadebe+VC%22">Anadebe VC</searchLink>; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Department of Chemical Engineering, Alex Ekwueme Federal University, Ndufu Alike, PMB 1010, Abakaliki, Ebonyi State, Nigeria. Electronic address: anadebe.valentine@funai.edu.ng.<br /><searchLink fieldCode="AU" term="%22Awere+CO%22">Awere CO</searchLink>; Department of Biotechnology, Sci. Campus, Alagappa University, Karaikudi, 630003, Tami Nadu, India.<br /><searchLink fieldCode="AU" term="%22Thakur+A%22">Thakur A</searchLink>; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Division of Research and Development, Lovely Professional University, Punjab, 144411, India. Electronic address: thakurabhinay96@gmail.com.<br /><searchLink fieldCode="AU" term="%22Katin+KP%22">Katin KP</searchLink>; National Research Nuclear University, MEPhI, Kashirskoe Shosse 31, Moscow, 115409, Russian Federation.<br /><searchLink fieldCode="AU" term="%22Berdimurodov+E%22">Berdimurodov E</searchLink>; School of Medicine, Central Asian University, Tashkent, 111221, Uzbekistan; University of Tashkent for Applied Sciences, Str. Gavhar 1, Tashkent, 100149, Uzbekistan; Faculty of Chemistry, National University of Uzbekistan, Tashkent, 100034, Uzbekistan.<br /><searchLink fieldCode="AU" term="%22Boublia+A%22">Boublia A</searchLink>; Université de Lorraine, CNRS, L2CM, F-54000, Nancy, France.<br /><searchLink fieldCode="AU" term="%22Alanazi+AK%22">Alanazi AK</searchLink>; Department of Chemistry, College of Science, Taif University, Taif, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Egbosiuba+TC%22">Egbosiuba TC</searchLink>; Chemical Engineering Department, Chukwuemeka Odumegwu Ojukwu University, Anambra State, Nigeria; Linda and Bipin Doshi, Chemical Engineering Department, Missouri University of Science and Technology, Rolla, MO, 65409, United States of America.<br /><searchLink fieldCode="AU" term="%22Benguerba+Y%22">Benguerba Y</searchLink>; Laboratoire de Biopharmacie Et Pharmacotechnie (LBPT), Université Ferhat ABBAS Sétif-1, 19000, Sétif, Algeria. Electronic address: benguerbayacine@yahoo.fr.<br /><searchLink fieldCode="AU" term="%22Ebenso+EE%22">Ebenso EE</searchLink>; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa. Electronic address: ebensee@unisa.ac.za.
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  Data: <searchLink fieldCode="JN" term="%229716237%22">Journal of molecular graphics & modelling</searchLink> [J Mol Graph Model] 2026 Jan; Vol. 142, pp. 109193. <i>Date of Electronic Publication: </i>2025 Oct 15.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%2C+Inc%22">Elsevier Science, Inc </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9716237 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-4243 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210933263%22">10933263 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Graph Model <i>Subsets: </i>MEDLINE
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              Text: 2026 Jan
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