دورية أكاديمية
Molecular docking and in silico studies of the physicochemical properties of potential inhibitors for the phosphotransferase system of Streptococcus mutans.
| العنوان: | Molecular docking and in silico studies of the physicochemical properties of potential inhibitors for the phosphotransferase system of Streptococcus mutans. |
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| المؤلفون: | Rivera-Pérez WA; Faculty of Dentistry, University of Antioquia- UdeA, 64 Street No. 52-59, Block 31, Oral Microbiology Laboratory No. 216, Health Area, Medellin, Colombia. Electronic address: wbeimar.rivera@udea.edu.co., Yépes-Pérez AF; Exact and Natural Sciences School, University of Antioquia-UdeA, Universidad de Antioquia. 67 street No. 53-108, Block 2, Chemistry of Colombian, Plants Laboratory, Office 330, Medellin, Colombia. Electronic address: andresf.yepes@udea.edu.co., Martínez-Pabón MC; Faculty of Dentistry, University of Antioquia- UdeA, 64 Street No. 52-59, Block 31, Oral Microbiology Laboratory No. 216, Health Area, Medellin, Colombia. Electronic address: mcecilia.martinez@udea.edu.co. |
| المصدر: | Archives of oral biology [Arch Oral Biol] 2019 Feb; Vol. 98, pp. 164-175. Date of Electronic Publication: 2018 Nov 22. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Pergamon Press Country of Publication: England NLM ID: 0116711 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-1506 (Electronic) Linking ISSN: 00039969 NLM ISO Abbreviation: Arch Oral Biol Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: Oxford : Pergamon Press Original Publication: Oxford, New York [etc.] Pergamon Press. |
| مواضيع طبية MeSH: | Anti-Bacterial Agents/*chemistry , Anti-Bacterial Agents/*pharmacology , Molecular Docking Simulation/*methods , Phosphotransferases/*drug effects , Streptococcus mutans/*drug effects, Bacterial Proteins/metabolism ; Binding Sites ; Chlorhexidine/chemistry ; Chlorhexidine/pharmacology ; Databases, Pharmaceutical ; Dental Caries/prevention & control ; Drug Discovery/methods ; Molecular Targeted Therapy/methods ; Pharmacokinetics ; Phosphoenolpyruvate ; Protein Structure, Tertiary ; Pyrrolidines/chemistry ; Pyrrolidines/pharmacology ; Pyrrolidinones/chemistry ; Pyrrolidinones/pharmacology ; Sequence Analysis, Protein ; Software ; Streptococcus mutans/enzymology |
| مستخلص: | This study identified potential inhibitory compounds of the phosphoenolpyruvate-sugar. Phosphotransferase system of S. mutans, specifically enzyme II mannose transporter (EII Man ) in its subunits IIA, IIB and IIC by means of a selection protocol and in silico molecular analysis. Intervening the phosphotransferase system would compromise the physiological behavior and the pathogenic expression of S. mutans, and possibly other acidogenic bacteria that use phosphotransferases in their metabolism-making the phosphotransferase system a therapeutic target for the selective control of acidogenic microorganisms in caries control. Several computational techniques were used to evaluate molecular, physicochemical, and toxicological aspects of various compounds. Molecular docking was used to calculate the binding potential (ΔG) between receptor protein subunits and more than 836,000 different chemical compounds from the ZINC database. Physicochemical parameters related to the compounds' pharmacokinetic and pharmacodynamic indicators were evaluated, including absorption, distribution, metabolism, excretion, and toxicity (ADMET), and chemical analysis characterized the compounds structures. Thirteen compounds with EII binding potential of the phosphotransferase system of S. mutans and favorable ADMET properties were identified. Six spirooxindoles and three pyrrolidones stand out from the found compounds; unique structural characteristics of spirooxindoles and pyrrolidones associated with various reported biological activities like anti-microbial, antiinflammatory, anticancer, nootropic, neuroprotective and antiepileptic effects, among other pharmacological effects with surprising differences in terms of mechanisms of action. Following studies will provide more evidence of the action of these compounds on the phosphotransferase system of S. mutans, and its possible applications. (Copyright © 2018 Elsevier Ltd. All rights reserved.) |
| فهرسة مساهمة: | Keywords: Drug discovery; Molecular docking simulations; Molecular targets; Phosphoenolpyruvate sugar phosphotransferase system; Streptococcus mutans; in silico |
| المشرفين على المادة: | 0 (Anti-Bacterial Agents) 0 (Bacterial Proteins) 0 (Pyrrolidines) 0 (Pyrrolidinones) 73-89-2 (Phosphoenolpyruvate) EC 2.7.- (Phosphotransferases) R4KO0DY52L (Chlorhexidine) |
| تواريخ الأحداث: | Date Created: 20181201 Date Completed: 20190621 Latest Revision: 20190621 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1016/j.archoralbio.2018.09.020 |
| PMID: | 30500666 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1879-1506 |
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| DOI: | 10.1016/j.archoralbio.2018.09.020 |