Abstract
Aim and Objective: Actinomycetes produce structurally unique secondary metabolites with pharmaceutically essential bioactivities. Salinispora, an obligate marine actinomycete, produces structurally varied and unique secondary metabolites. There is plenty of scope for development of drugs from the novel compounds isolated from Salinispora. Anticancer, antibacterial and anti-protozoa activities have been shown for Salinosporamides A, B and C, the secondary metabolites identified from Salinispora, which make them interesting subjects for further extended biological activity prediction.
Material and Methods: An in silico ligand based-pharmacophore approach was used for the prediction of extended biological targets for salinosporamide A, B and C. Pharmacophore models of salinosporamide A, B and C were generated individually and screened against known drug databases. The drugs with best fitness score were shortlisted, and their respective targets pertaining to their bioactivity were retrieved. The predicted biological drug targets were docked with salinosporamide A, B and C for validation. Results: The glucocorticoid receptor and methionine aminopeptidase 2 showed good docking score and binding energy with salinosporamide A, B and C. Molecular dynamics studies of the protein-ligand complexes showed stable interactions suggesting that the predicted new targets for salinosporamides might be promising. Conclusions: The glucocorticoid receptor and methionine aminopeptidase 2 could be possible new drug targets of bioactivity of salinosporamides. These proteins could be the druggable targets for antiinflammatory and anticancer activity of salinosporamides.Keywords: Salinispora sp., salinosporamides, bioactive target identification, ligand based-pharmacophore, glide docking, binding energy prediction.
Combinatorial Chemistry & High Throughput Screening
Title:Ligand Based-Pharmacophore Modeling and Extended Bi oactivity Prediction for Salinosporamide A, B and C from Marine Actino mycetes Salinispora tropica
Volume: 20 Issue: 1
Author(s): Kesavan Dineshkumar, Aparna Vasudevan and Waheeta Hopper
Affiliation:
Keywords: Salinispora sp., salinosporamides, bioactive target identification, ligand based-pharmacophore, glide docking, binding energy prediction.
Abstract: Aim and Objective: Actinomycetes produce structurally unique secondary metabolites with pharmaceutically essential bioactivities. Salinispora, an obligate marine actinomycete, produces structurally varied and unique secondary metabolites. There is plenty of scope for development of drugs from the novel compounds isolated from Salinispora. Anticancer, antibacterial and anti-protozoa activities have been shown for Salinosporamides A, B and C, the secondary metabolites identified from Salinispora, which make them interesting subjects for further extended biological activity prediction.
Material and Methods: An in silico ligand based-pharmacophore approach was used for the prediction of extended biological targets for salinosporamide A, B and C. Pharmacophore models of salinosporamide A, B and C were generated individually and screened against known drug databases. The drugs with best fitness score were shortlisted, and their respective targets pertaining to their bioactivity were retrieved. The predicted biological drug targets were docked with salinosporamide A, B and C for validation. Results: The glucocorticoid receptor and methionine aminopeptidase 2 showed good docking score and binding energy with salinosporamide A, B and C. Molecular dynamics studies of the protein-ligand complexes showed stable interactions suggesting that the predicted new targets for salinosporamides might be promising. Conclusions: The glucocorticoid receptor and methionine aminopeptidase 2 could be possible new drug targets of bioactivity of salinosporamides. These proteins could be the druggable targets for antiinflammatory and anticancer activity of salinosporamides.Export Options
About this article
Cite this article as:
Dineshkumar Kesavan, Vasudevan Aparna and Hopper Waheeta, Ligand Based-Pharmacophore Modeling and Extended Bi oactivity Prediction for Salinosporamide A, B and C from Marine Actino mycetes Salinispora tropica, Combinatorial Chemistry & High Throughput Screening 2017; 20 (1) . https://dx.doi.org/10.2174/1386207319666161215154128
DOI https://dx.doi.org/10.2174/1386207319666161215154128 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to 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
-
The Role of Nuclear Factor-κB in Inflammatory Lung Disease
Inflammation & Allergy - Drug Targets (Discontinued) Beneficial Action of Citrus Flavonoids on Multiple Cancer-Related Biological Pathways
Current Cancer Drug Targets Oncolytic Viruses: The Best is Yet to Come
Current Cancer Drug Targets Thromboembolic Events in Patients Treated with Anti-Angiogenic Drugs
Current Vascular Pharmacology Preventive and Therapeutic Effects of the Retinoid X Receptor Agonist Bexarotene on Tumors
Current Drug Metabolism Molecular Pharmacology of Malignant Pleural Mesothelioma: Challenges and Perspectives From Preclinical and Clinical Studies
Current Drug Targets <i>In vivo</i> Anticancer Potential of Hydroxamic Acid Derivatives
Current Topics in Medicinal Chemistry Development of Ribonucleotide Reductase Inhibitors: A Review on Structure Activity Relationships
Mini-Reviews in Medicinal Chemistry The Epithelial-Mesenchymal Transition and Cancer Stem Cells: Functional and Mechanistic Links
Current Pharmaceutical Design A Comparison of the Inhibitory Effects of Anti-Cancer Drugs on Thioredoxin Reductase and Glutathione S-Transferase in Rat Liver
Anti-Cancer Agents in Medicinal Chemistry Long Noncoding RNA OIP5-AS1 Overexpression Promotes Viability and Inhibits High Glucose-Induced Oxidative Stress of Cardiomyocytes by Targeting MicroRNA-34a/SIRT1 Axis in Diabetic Cardiomyopathy
Endocrine, Metabolic & Immune Disorders - Drug Targets Wnt/β-Catenin/LEF-1 Signaling in Chronic Lymphocytic Leukemia (CLL): A Target for Current and Potential Therapeutic Options
Current Cancer Drug Targets The Functions of F-box Proteins in Regulating the Epithelial to Mesenchymal Transition
Current Pharmaceutical Design Gene Therapy for Immunologic Tolerance: Using Bone Marrow-Derived Cells to Treat Autoimmunity and Hemophilia
Current Stem Cell Research & Therapy Target Driven Preclinical Screening for New Antimitotic Chemotherapy Agents
Current Topics in Medicinal Chemistry Advances in Chemotherapy and Targeted Systemic Therapies for Urothelial Cancer
Current Drug Therapy An Update on the Roles of the Complement System in Autoimmune Diseases and the Therapeutic Possibilities of Anti-Complement Agents
Current Drug Therapy Regulation of Tumor-Stromal Fibroblast Interactions: Implications in Anticancer Therapy
Current Medicinal Chemistry Current status of Immunotherapy in B Cell Malignancies
Current Drug Targets A Comparison of Physicochemical Property Profiles of Marketed Oral Drugs and Orally Bioavailable Anti-Cancer Protein Kinase Inhibitors in Clinical Development
Current Topics in Medicinal Chemistry