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Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis.

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Title: Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis.
Authors: Azum N; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia., Alzahrani KA; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia., Chani MTS; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia., Rub MA; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia., Marwani HM; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia., Javed S; Department of Chemistry, Jamia Millia Islamia, New Delhi, India., Karimov KS; Ghulam Ishaq Khan Institute of Engineering Sciences and Technology, Topi, Pakistan.
Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Apr; Vol. 44 (7), pp. 3305-3318. Date of Electronic Publication: 2025 May 24.
Publication Type: Journal Article
Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis.
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  Data: <searchLink fieldCode="AU" term="%22Azum+N%22">Azum N</searchLink>; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Alzahrani+KA%22">Alzahrani KA</searchLink>; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Chani+MTS%22">Chani MTS</searchLink>; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Rub+MA%22">Rub MA</searchLink>; Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Marwani+HM%22">Marwani HM</searchLink>; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Javed+S%22">Javed S</searchLink>; Department of Chemistry, Jamia Millia Islamia, New Delhi, India.<br /><searchLink fieldCode="AU" term="%22Karimov+KS%22">Karimov KS</searchLink>; Ghulam Ishaq Khan Institute of Engineering Sciences and Technology, Topi, Pakistan.
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  Data: <searchLink fieldCode="JN" term="%228404176%22">Journal of biomolecular structure & dynamics</searchLink> [J Biomol Struct Dyn] 2026 Apr; Vol. 44 (7), pp. 3305-3318. <i>Date of Electronic Publication: </i>2025 May 24.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Taylor+%26+Francis%22">Taylor & Francis </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>8404176 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1538-0254 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2207391102%22">07391102 </searchLink><i>NLM ISO Abbreviation: </i>J Biomol Struct Dyn <i>Subsets: </i>MEDLINE
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        Value: 10.1080/07391102.2025.2503977
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      – Code: eng
        Text: English
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        StartPage: 3305
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      – TitleFull: Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis.
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            NameFull: Azum N
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              Text: 2026 Apr
              Type: published
              Y: 2026
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              Value: 1538-0254
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              Value: 44
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            – TitleFull: Journal of biomolecular structure & dynamics
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