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Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation.

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Title: Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation.
Authors: Alzain AA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan., Mukhtar RM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan., Abdelmoniem N; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan., Elbadwi FA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan., Hussien A; Department of Pharmacology, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan., Garelnabi EAE; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Khartoum, Al-Qasr Ave, Khartoum 11111, Sudan., Osman W; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, University of Khartoum, Al-Qasr Ave, Khartoum 11111, Sudan., Sherif AE; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt., Khedr AIM; Department of Pharmacognosy, Faculty of Pharmacy, Port Said University, Port Said 42526, Egypt., Ghazawi KF; Clinical Pharmacy Department, College of Pharmacy, Umm Al-Qura University, Makkah 24382, Saudi Arabia., Samman WA; Department of Pharmacology and Toxicology, College of Pharmacy, Taibah University, Al-Madinah Al-Munawwarah 30078, Saudi Arabia., Ibrahim SRM; Preparatory Year Program, Department of Chemistry, Batterjee Medical College, Jeddah 21442, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt., Mohamed GA; Department of Natural Products and Alternative Medicine, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Ashour A; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt.
Source: Metabolites [Metabolites] 2023 May 15; Vol. 13 (5). Date of Electronic Publication: 2023 May 15.
Publication Type: Journal Article
Journal Info: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101578790 Publication Model: Electronic Cited Medium: Print ISSN: 2218-1989 (Print) Linking ISSN: 22181989 NLM ISO Abbreviation: Metabolites Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation.
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  Data: <searchLink fieldCode="AU" term="%22Alzain+AA%22">Alzain AA</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan.<br /><searchLink fieldCode="AU" term="%22Mukhtar+RM%22">Mukhtar RM</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan.<br /><searchLink fieldCode="AU" term="%22Abdelmoniem+N%22">Abdelmoniem N</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan.<br /><searchLink fieldCode="AU" term="%22Elbadwi+FA%22">Elbadwi FA</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan.<br /><searchLink fieldCode="AU" term="%22Hussien+A%22">Hussien A</searchLink>; Department of Pharmacology, Faculty of Pharmacy, University of Gezira, Wad Madani 21111, Sudan.<br /><searchLink fieldCode="AU" term="%22Garelnabi+EAE%22">Garelnabi EAE</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Khartoum, Al-Qasr Ave, Khartoum 11111, Sudan.<br /><searchLink fieldCode="AU" term="%22Osman+W%22">Osman W</searchLink>; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, University of Khartoum, Al-Qasr Ave, Khartoum 11111, Sudan.<br /><searchLink fieldCode="AU" term="%22Sherif+AE%22">Sherif AE</searchLink>; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt.<br /><searchLink fieldCode="AU" term="%22Khedr+AIM%22">Khedr AIM</searchLink>; Department of Pharmacognosy, Faculty of Pharmacy, Port Said University, Port Said 42526, Egypt.<br /><searchLink fieldCode="AU" term="%22Ghazawi+KF%22">Ghazawi KF</searchLink>; Clinical Pharmacy Department, College of Pharmacy, Umm Al-Qura University, Makkah 24382, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Samman+WA%22">Samman WA</searchLink>; Department of Pharmacology and Toxicology, College of Pharmacy, Taibah University, Al-Madinah Al-Munawwarah 30078, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Ibrahim+SRM%22">Ibrahim SRM</searchLink>; Preparatory Year Program, Department of Chemistry, Batterjee Medical College, Jeddah 21442, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt.<br /><searchLink fieldCode="AU" term="%22Mohamed+GA%22">Mohamed GA</searchLink>; Department of Natural Products and Alternative Medicine, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Ashour+A%22">Ashour A</searchLink>; Department of Pharmacognosy, Faculty of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt.
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