دورية أكاديمية
Structure-based molecular networking, molecular docking, dynamics simulation and pharmacokinetic studies of Olax subscorpioidea for identification of potential inhibitors against selected cancer targets.
| العنوان: | Structure-based molecular networking, molecular docking, dynamics simulation and pharmacokinetic studies of Olax subscorpioidea for identification of potential inhibitors against selected cancer targets. |
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| المؤلفون: | Oladipupo AR; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Lagos, CMUL Campus, Lagos, Nigeria., Alaribe SCA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Lagos, CMUL Campus, Lagos, Nigeria., Ogunlaja AS; Department of Chemistry, Nelson Mandela University, Port-Elizabeth, South Africa., Beniddir MA; Equipe Chimie des Substances Naturelles, BioCIS, Université Paris-Saclay, CNRS, Châtenay-Malabry, France., Gordon AT; Department of Chemistry, Nelson Mandela University, Port-Elizabeth, South Africa., Ogah CO; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Lagos, CMUL Campus, Lagos, Nigeria., Okpuzor J; Department of Cell Biology & Genetics, Faculty of Science, University of Lagos, Yaba, Lagos, Nigeria., Coker HAB; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Lagos, CMUL Campus, Lagos, Nigeria. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Feb-Mar; Vol. 42 (3), pp. 1110-1125. Date of Electronic Publication: 2023 Apr 08. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | 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 |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مواضيع طبية MeSH: | Carcinoma, Non-Small-Cell Lung* , Chalcones* , Lung Neoplasms* , Chalcone* , Pentacyclic Triterpenes*, Humans ; Molecular Docking Simulation ; Stigmasterol ; Tandem Mass Spectrometry ; Molecular Dynamics Simulation |
| مستخلص: | The rationale at the basis of targeted approach in oncology is radically shifting-from development of highly specific agents aiming at a single target towards molecules interfering with multiple targets. This study was performed to isolate and characterize bioactive molecules from Olax subscorpioidea stem and investigate their potentials as multi-targeted inhibitors against selected non-small cell lung cancer, breast cancer and chronic myelogenous leukemia oncogenic targets. Three compounds: β-sitosterol ( 1 ), α-amyrin ( 2 ) and stigmasterol ( 3 ) were isolated. The structures of 1 - 3 were elucidated by analysis of their spectroscopic data (NMR, MS and IR). To the best of our knowledge, this is the first time these compounds were isolated from O. subscorpioidea stems. Furthermore, integrated analysis of MS/MS data using the Global Natural Products Social Molecular Networking (GNPS) workflow enabled dereplication and identification of 26 compounds, including alkaloids (remerine, boldine), terpenoids (3-hydroxy-11-ursen-28,13-olide, oleanolic acid), flavonoids (kaempferitrin, olax chalcone A) and saponins in O. subscorpioidea stem. Molecular docking studies revealed that some of the compounds, including olax chalcone A (-9.2 to -10.9 kcal/mol), 3-Hydroxy-11-ursen-28,13-olide (-6.6 to -10.2 kcal/mol), α-amyrin (-6.6 to -10.2 kcal/mol), stigmasterol (-7.7 to -10.1 kcal/mol), β-Sitosterol (-7 to -9.9 kcal/mol) and kaempferitrin (-7.7 to -9 kcal/mol) possessed good inhibitory potentials against selected cancer targets, when compared with reference inhibitors (-8.4 to -13.7 kcal/mol). A few of these compounds were shown to have considerable to favorable pharmacokinetic and drug-likeness properties. This study provides some rationale for the use of O. subscorpioidea in ethnomedicinal management of cancer and identifies some potential anticancer agents.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Olax subscorpioidea; cancer targets; molecular docking; molecular networking; multi-targeted inhibitors; pharmacokinetics |
| المشرفين على المادة: | 30ZAG40J8N (alpha-amyrin) 0 (Chalcones) 99WUK5D0Y8 (Stigmasterol) 5S5A2Q39HX (Chalcone) 0 (Pentacyclic Triterpenes) |
| تواريخ الأحداث: | Date Created: 20230408 Date Completed: 20240215 Latest Revision: 20240215 |
| رمز التحديث: | 20240215 |
| DOI: | 10.1080/07391102.2023.2198032 |
| PMID: | 37029762 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2023.2198032 |