دورية أكاديمية
Theoretical investigation of hydroxylated analogues of valinomycin as potassium transporter.
| العنوان: | Theoretical investigation of hydroxylated analogues of valinomycin as potassium transporter. |
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| المؤلفون: | Sessa L; Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy; Bionam Research Centre for Biomaterials, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy. Electronic address: lucsessa@unisa.it., Concilio S; Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy; Bionam Research Centre for Biomaterials, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy., Marrafino F; Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy., Sarkar A; Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy., Diana R; Department of Agricultural Sciences, University of Naples Federico II, Via Università, 100, 80055 Portici, Italy., Piotto S; Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy; Bionam Research Centre for Biomaterials, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy. |
| المصدر: | Computational biology and chemistry [Comput Biol Chem] 2023 Oct; Vol. 106, pp. 107936. Date of Electronic Publication: 2023 Jul 28. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: Oxford : Elsevier Original Publication: Oxford : Pergamon, c2003- |
| مواضيع طبية MeSH: | Valinomycin*/analogs & derivatives , Valinomycin*/chemistry , Potassium Ionophores*/chemistry, Cell Membrane ; Thermodynamics ; Computer Simulation |
| مستخلص: | Valinomycin is a potent ionophore known for its ability to transport potassium ions across biological membranes. The study focuses on the hydroxylated analogues of valinomycin (HyVLMs) and compares their energy profiles and capabilities for transporting potassium ions across phospholipid membranes. Using metadynamics, we investigated the energy profiles of wildtype valinomycin (VLM_1) and its three hydroxylated analogues (VLM_2, VLM_3, and VLM_4). We observed that all analogues exhibited energy maxima in the centre of the membrane and preferred positions below the phospholipid heads. Furthermore, the entry barriers for membrane penetration were similar among the analogues, suggesting that the hydroxyl group did not significantly affect their passage through the membrane. Transition state calculations provided insights into the ability of valinomycin analogues to capture potassium ions, with VLM_4 showing the lowest activation energy and VLM_2 displaying the highest. Our findings contribute to understanding the mechanisms of potassium transport by valinomycin analogues and highlight their potential as ionophores. The presence of the hydroxyl group is of particular importance because it paves the way for subsequent chemical modifications and the synthesis of new antiviral agents with reduced intrinsic toxicity. Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. (Copyright © 2023 The Authors. Published by Elsevier Ltd.. All rights reserved.) |
| فهرسة مساهمة: | Keywords: Free energy; Hydroxylated VLM analogues; Metadynamics; Transition state; Valinomycin |
| المشرفين على المادة: | 2001-95-8 (Valinomycin) 0 (Potassium Ionophores) |
| تواريخ الأحداث: | Date Created: 20230731 Date Completed: 20230906 Latest Revision: 20230906 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1016/j.compbiolchem.2023.107936 |
| PMID: | 37523834 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1476-928X |
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| DOI: | 10.1016/j.compbiolchem.2023.107936 |