Abstract
Phytochemical investigation of Azorella madreporica led to the isolation of four known compounds and an unknown chalcone. The structure of the new compound was identified by spectroscopy, including two-dimensional NMR techniques and comparison with published spectral data. The antioxidant activity of chalcone (compound 1) was measured using the 1,2-diphenyl-2-picryl-hydrazyl (DPPH) free radical scavenging assay, and the bioactivity was evaluated against five bacteria (Mycobacterium smegmatis ATCC 14468, clinical isolates of Staphylococcus aureus, Klebsiella granulomatis, Morganella morganii and Escherichia coli) and four cancer cell lines. Docking studies with the tested cancer related proteins revealed nearby values of energy between doxorubicin and compound 1. Besides, protein-ligand interactions correlate with these energy values.
Keywords: Antitumoral, Azorella madreporica, Chalcone, Diterpenes, Docking, Yareta.
Current Topics in Medicinal Chemistry
Title:Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone
Volume: 15 Issue: 17
Author(s): Aurelio San-Martin, Viviana Donoso, Sergio Leiva, Mitchell Bacho, Solange Nunez, Margarita Gutierrez, Juana Rovirosa, Natalia Bailon-Moscoso, Sandra Cuenca Camacho, Omar Malagon Aviles and Maria-Elena Cazar
Affiliation:
Keywords: Antitumoral, Azorella madreporica, Chalcone, Diterpenes, Docking, Yareta.
Abstract: Phytochemical investigation of Azorella madreporica led to the isolation of four known compounds and an unknown chalcone. The structure of the new compound was identified by spectroscopy, including two-dimensional NMR techniques and comparison with published spectral data. The antioxidant activity of chalcone (compound 1) was measured using the 1,2-diphenyl-2-picryl-hydrazyl (DPPH) free radical scavenging assay, and the bioactivity was evaluated against five bacteria (Mycobacterium smegmatis ATCC 14468, clinical isolates of Staphylococcus aureus, Klebsiella granulomatis, Morganella morganii and Escherichia coli) and four cancer cell lines. Docking studies with the tested cancer related proteins revealed nearby values of energy between doxorubicin and compound 1. Besides, protein-ligand interactions correlate with these energy values.
Export Options
About this article
Cite this article as:
San-Martin Aurelio, Donoso Viviana, Leiva Sergio, Bacho Mitchell, Nunez Solange, Gutierrez Margarita, Rovirosa Juana, Bailon-Moscoso Natalia, Camacho Cuenca Sandra, Aviles Malagon Omar and Cazar Maria-Elena, Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone, Current Topics in Medicinal Chemistry 2015; 15 (17) . https://dx.doi.org/10.2174/1568026615666150427125033
DOI https://dx.doi.org/10.2174/1568026615666150427125033 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Physiology of Immune System: Regulation of Stem Cell Survival
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery Current and Future Trends in Early Detection of Pancreatic Cancer: Molecular Targets and PET Probes
Current Medicinal Chemistry Functional Variants of the Interleukin-23 Receptor Gene in Non-Gastrointestinal Autoimmune Diseases
Current Medicinal Chemistry Long-Term Immunovirogical Effect and Tolerability of a Maraviroc- Containing Regimen in Routine Clinical Practice
Current HIV Research Direct Inhibitors of Ras-Effector Protein Interactions
Mini-Reviews in Medicinal Chemistry Computational Analysis of Drug Resistance Network in Lung Adenocarcinoma
Anti-Cancer Agents in Medicinal Chemistry 4-Anilino-3-quinolinecarbonitriles: An Emerging Class of Kinase Inhibitors - An Update
Medicinal Chemistry Reviews - Online (Discontinued) Design, Sar, and Metabolism Study of Crucifereae Family Compound (Spirobrassinin) and its Analogs for Antiangiogenic Potential Targeting Hsp90
Current Proteomics Diversity and Variability of the Effects of Nicotine on Different Cortical Regions of the Brain. Therapeutic and Toxicological Implications
Central Nervous System Agents in Medicinal Chemistry The Cross-talk between Tristetraprolin and Cytokines in Cancer
Anti-Cancer Agents in Medicinal Chemistry Passive Targeting of Cyclophosphamide-Loaded Carbonate Apatite Nanoparticles to Liver Impedes Breast Tumor Growth in a Syngeneic Model
Current Pharmaceutical Design Autophagy and Apoptosis Specific Knowledgebases-guided Systems Pharmacology Drug Research
Current Cancer Drug Targets Editorial (Thematic Issue: "Discovery and Development of New Anticancer Drugs Inspired from Natural Product Leads" Part 1)
Anti-Cancer Agents in Medicinal Chemistry Epigenetics in Clinical Management of Children and Adolescents with Brain Tumors
Current Cancer Drug Targets Curcumin as an Adjunct Therapy and microRNA Modulator in Breast Cancer
Current Pharmaceutical Design Pharmacogenetics of Obesity Drug Therapy
Current Molecular Medicine CRH Receptor Signalling: Potential Roles in Pathophysiology
Current Molecular Pharmacology The Role of Phospholipase D Enzyme(s) in Modulating Cell Signaling: Implications for Cancer Drug Development
Current Bioactive Compounds The Interaction of GLUT1 and FOXM1 Leads to a Poor Prognosis in Colorectal Cancer
Anti-Cancer Agents in Medicinal Chemistry Relevance of the Neuropeptide Y System in the Biology of Cancer Progression
Current Topics in Medicinal Chemistry