Abstract
Chagas’ disease, caused by the intracellular protozoan Trypanosoma cruzi, is one of the most serious health problems throughout South America. Despite the progress that has been made in the study of its biochemistry and physiology, more efficient chemotherapies to control this parasitic infection are still lacking. In this paper we report the trypanocidal and cytotoxic activities of a series of sesquiterpene lactones, isolated from Asteraceae medicinal plants. The significant trypanocidal activity and high selectivity indexes found for many of the compounds evaluated, prompted us to undertake a quantitative structure-activity relationship study. A model using 3D molecular descriptors allowed us to set up a high correlation of the observed activity and the atomic spatial arrangement of these sesquiterpene lactones closely related to steric parameters.
Keywords: QSAR study, sesquiterpene lactones, trypanocidal activity.
Mini-Reviews in Medicinal Chemistry
Title:In Silico Study of Structural and Geometrical Requirements of Natural Sesquiterpene Lactones with Trypanocidal Activity
Volume: 13 Issue: 10
Author(s): L. Fabian, V. Sulsen, F. Frank, S. Cazorla, E. Malchiodi, V. Martino, E. Lizarraga, C. Catalan, A. Moglioni, L. Muschietti and L. Finkielsztein
Affiliation:
Keywords: QSAR study, sesquiterpene lactones, trypanocidal activity.
Abstract: Chagas’ disease, caused by the intracellular protozoan Trypanosoma cruzi, is one of the most serious health problems throughout South America. Despite the progress that has been made in the study of its biochemistry and physiology, more efficient chemotherapies to control this parasitic infection are still lacking. In this paper we report the trypanocidal and cytotoxic activities of a series of sesquiterpene lactones, isolated from Asteraceae medicinal plants. The significant trypanocidal activity and high selectivity indexes found for many of the compounds evaluated, prompted us to undertake a quantitative structure-activity relationship study. A model using 3D molecular descriptors allowed us to set up a high correlation of the observed activity and the atomic spatial arrangement of these sesquiterpene lactones closely related to steric parameters.
Export Options
About this article
Cite this article as:
Fabian L., Sulsen V., Frank F., Cazorla S., Malchiodi E., Martino V., Lizarraga E., Catalan C., Moglioni A., Muschietti L. and Finkielsztein L., In Silico Study of Structural and Geometrical Requirements of Natural Sesquiterpene Lactones with Trypanocidal Activity, Mini-Reviews in Medicinal Chemistry 2013; 13 (10) . https://dx.doi.org/10.2174/13895575113139990066
DOI https://dx.doi.org/10.2174/13895575113139990066 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Natural Products and Dietary Supplements in Alleviation of Metabolic, Cardiovascular, and Neurological Disorders
Metabolic disorders like diabetes, obesity, inflammation, oxidative stress, cancer etc, cardiovascular disorders like angina, myocardial infarction, congestive heart failure etc as well as neurological disorders like Alzheimer?s, Parkinson?s, Epilepsy, Depression, etc are the global burden. They covered the major segment of the diseases and disorders from which the human community ...read more
Natural Products in Drug Discovery
Natural products have always been one of the important ways of drug discovery due to their novel skeleton and diverse functional group characteristics. According to statistics, between 1981 and 2019, the FDA approved a total of 1,394 small molecule drugs for marketing, of which 930 marketed drugs originated from the ...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
Related Articles
-
On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design
Combinatorial Chemistry & High Throughput Screening Synthesis of Novel Laurenditerpenol Analogues and their Evaluation as HIF-1 Activation Inhibitors
Letters in Organic Chemistry Quinolines as Chemotherapeutic Agents for Leishmaniasis
Mini-Reviews in Medicinal Chemistry 6-Methoxy-3,4-dihydronaphthalenone Chalcone-like Derivatives as Potent Tyrosinase Inhibitors and Radical Scavengers
Letters in Drug Design & Discovery Fetal Encephalomalacia Secondary to Acute Maternal Blood Loss: A Case Study
New Emirates Medical Journal Revealing Potential Binding Affinity of FDA Approved Therapeutics Targeting Main Protease (3CLpro) in Impairing Novel Coronavirus (SARSCoV- 2) Replication that Causes COVID-19
Coronaviruses Perspective on Aggregation-induced Emission (AIE) Materials for Pathogen Detection
Current Analytical Chemistry Medicinal Chemistry of Selective Neurokinin-1 Antagonists
Current Topics in Medicinal Chemistry Pharma-metabolomics in Neonatology: is it a Dream or a Fact?
Current Pharmaceutical Design Anticipating a Post COVID-19 World and the Pivotal Role of Science and Technology
Coronaviruses Synthesis, SAR and Molecular Docking Studies of Certain New Derivatives of 1,2,4-Triazolo [3,4-b][1,3,4] Thiadiazole as Potent Antimicrobial Agents
Anti-Infective Agents Adenosine A1 Receptor: Analysis of the Potential Therapeutic Effects Obtained by its Activation in the Central Nervous System
Current Medicinal Chemistry Synthesis, Structure Elucidation and Biological Activities of Some Novel 4(3H)-Quinazolinones as Anti-Biofilm Agents
Letters in Drug Design & Discovery Effect of Non-Ionizing Electromagnetic Fields of Anthropic Origin on Male Fertility
Current Chemical Biology Agonists and Antagonists Targeting the Different α2-Adrenoceptor Subtypes
Current Topics in Medicinal Chemistry Matrix Metalloproteinase Inhibitors: New Challenges in the Era of Post Broad-Spectrum Inhibitors
Current Pharmaceutical Design Serotonin Reuptake Inhibitors: The Corner Stone in Treatment of Depression for Half a Century – A Medicinal Chemistry Survey
Current Topics in Medicinal Chemistry Antimycobacterial Evaluation of Pyrazinoic Acid Reversible Derivatives
Current Pharmaceutical Design Targeting the Hedgehog Signaling Pathway with Small Molecules from Natural Sources
Current Medicinal Chemistry Recent Advances in Controlled Release Pulmonary Therapy
Current Drug Delivery