دورية أكاديمية
Docking, Synthesis, and I n vitro Anti-depressant Activity of Certain Isatin Derivatives.
| العنوان: | Docking, Synthesis, and I n vitro Anti-depressant Activity of Certain Isatin Derivatives. |
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| المؤلفون: | Muthukumaran T; Department of Pharmacology, College of Pharmaceutical Sciences, Dayananda Sagar University, Bengaluru, Karnataka, India., Kumar KA; Department of Pharmacology, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, India., Francis MS; Department of Pharmaceutical Chemistry, College of Pharmacy, Sri Ramakrishna Institute of Paramedical Sciences, Coimbatore, India. |
| المصدر: | Current computer-aided drug design [Curr Comput Aided Drug Des] 2024; Vol. 20 (5), pp. 431-440. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Bentham Science Publishers Country of Publication: United Arab Emirates NLM ID: 101265750 Publication Model: Print Cited Medium: Internet ISSN: 1875-6697 (Electronic) Linking ISSN: 15734099 NLM ISO Abbreviation: Curr Comput Aided Drug Des Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Sharjah, U.A.E. ; San Francisco, CA : Bentham Science Publishers, c2005- |
| مواضيع طبية MeSH: | Isatin*/pharmacology , Isatin*/analogs & derivatives , Isatin*/chemistry , Isatin*/chemical synthesis , Molecular Docking Simulation* , Antidepressive Agents*/pharmacology , Antidepressive Agents*/chemistry , Antidepressive Agents*/chemical synthesis , Monoamine Oxidase*/metabolism , Indoleamine-Pyrrole 2,3,-Dioxygenase*/antagonists & inhibitors , Indoleamine-Pyrrole 2,3,-Dioxygenase*/metabolism, Humans ; Animals ; Monoamine Oxidase Inhibitors/pharmacology ; Monoamine Oxidase Inhibitors/chemical synthesis ; Monoamine Oxidase Inhibitors/chemistry ; Structure-Activity Relationship |
| مستخلص: | Background: In vitro , the molecular docking method has been suggested for estimating the biological affinity of the pharmacophores with physiologically active compounds. It is the latter stage in molecular docking, and the docking scores are examined using the AutoDock 4.2 tool program. The chosen compounds can be evaluated for in vitro activity based on the binding scores, and the IC Objective: The purpose of this work was to create methyl isatin compounds as potential antidepressants, compute physicochemical characteristics, and carry out docking analysis. Methods: The protein data bank of the RCSB (Research Collaboratory for Structural Bioinformatics) was used to download the PDB structures of monoamine oxidase (PDB ID: 2BXR) and indoleamine 2,3-dioxygenase (PDB ID: 6E35). Based on the literature, methyl isatin derivatives were chosen as the lead chemicals. By determining their IC Results: The binding scores for the interactions of SDI 1 and SD 2 with indoleamine 2,3 dioxygenase were found to be -10.55 kcal/mol and -11.08 kcal/mol, respectively, while the scores for their interactions with monoamine oxidase were found to be -8.76 kcal/mol and -9.28 kcal/mol, respectively, using AutoDock 4.2. The relationship between biological affinity and pharmacophore electrical structure was examined using the docking technique. The chosen compounds were tested for their ability to inhibit MAO, and the IC Conclusion: This investigation has identified many novel and effective MAO-A inhibitors from the family of chemicals known as methyl isatin derivatives. Lead optimization was applied to the SDI 1 and SDI 2 derivatives. The superior bioactivity, pharmacokinetic profile, BBB penetration, pre-ADMET profiles, such as HIA (human intestinal absorption) and MDCK (Madin-Darby canine kidney), plasma protein binding, toxicity assessment, and docking outcomes, have been obtained. According to the study, synthesised isatin 1 and SDI 2 derivatives exhibited a stronger MAO inhibitory activity and effective binding energy, which may help prevent stress-induced depression and other neurodegenerative disorders caused by a monoamine imbalance. (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.) |
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| فهرسة مساهمة: | Keywords: Depression; binding energy; in silico; in vitro activity; methyl isatin; molecular docking. |
| المشرفين على المادة: | 82X95S7M06 (Isatin) 0 (Antidepressive Agents) EC 1.4.3.4 (Monoamine Oxidase) 0 (Indoleamine-Pyrrole 2,3,-Dioxygenase) 0 (Monoamine Oxidase Inhibitors) |
| تواريخ الأحداث: | Date Created: 20230526 Date Completed: 20240528 Latest Revision: 20240528 |
| رمز التحديث: | 20240528 |
| DOI: | 10.2174/1573409919666230523114134 |
| PMID: | 37231754 |
| قاعدة البيانات: | MEDLINE |
| تدمد: | 1875-6697 |
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| DOI: | 10.2174/1573409919666230523114134 |