Abstract
Tuberculosis (TB) is known to mankind as one of the most pervasive and persistent of diseases since the early days of civilization. The growing resistance of the causative pathogen Mycobacterium tuberculosis to the standard drug regimen for TB poses further difficulty in its treatment and control. Screening of novel plant-derived compounds with promising anti-tubercular activity has been cited as a prospective route for new anti-tubercular drug discovery and design. Justicia adhatoda L. is a perennial evergreen shrub which is widely mentioned in scientific literature on account of its potent anti-mycobacterial properties. In the present study, we have employed a series of computational methodologies to reveal the probable molecular interactions of vasicine, the principal alkaloid of Justicia adhatoda L., and two of its close natural derivatives- vasicinone and deoxyvasicine, with certain biological targets in M. tuberculosis. Targets were identified from literature and through a reverse Pharmacophore-based approach. Subsequent comparative molecular docking to identify the best ligand-target interactions revealed Antigen 85C of M. tuberculosis as the most potent biological target of vasicine on the basis of optimum molecular docking values. A chemogenomics approach was also employed to validate the molecular interactions between the same class of chemical compounds as vasicine and Antigen 85C. Further, a library of structural analogs of vasicine was created by bioiosterism-based drug design to identify structural analogs with better inhibitory potential against Antigen 85C.
Keywords: Tuberculosis, Justicia adhatoda, vasicine, reverse pharmacophore mapping, molecular docking, Antigen 85C, bioisosterism.
Combinatorial Chemistry & High Throughput Screening
Title:An In Silico Approach for Identification of Potential Anti-Mycobacterial Targets of Vasicine and Related Chemical Compounds
Volume: 19 Issue: 1
Author(s): Amrita Kashyap Chaliha, Dhrubajyoti Gogoi, Pankaj Chetia, Diganta Sarma and Alak Kumar Buragohain
Affiliation:
Keywords: Tuberculosis, Justicia adhatoda, vasicine, reverse pharmacophore mapping, molecular docking, Antigen 85C, bioisosterism.
Abstract: Tuberculosis (TB) is known to mankind as one of the most pervasive and persistent of diseases since the early days of civilization. The growing resistance of the causative pathogen Mycobacterium tuberculosis to the standard drug regimen for TB poses further difficulty in its treatment and control. Screening of novel plant-derived compounds with promising anti-tubercular activity has been cited as a prospective route for new anti-tubercular drug discovery and design. Justicia adhatoda L. is a perennial evergreen shrub which is widely mentioned in scientific literature on account of its potent anti-mycobacterial properties. In the present study, we have employed a series of computational methodologies to reveal the probable molecular interactions of vasicine, the principal alkaloid of Justicia adhatoda L., and two of its close natural derivatives- vasicinone and deoxyvasicine, with certain biological targets in M. tuberculosis. Targets were identified from literature and through a reverse Pharmacophore-based approach. Subsequent comparative molecular docking to identify the best ligand-target interactions revealed Antigen 85C of M. tuberculosis as the most potent biological target of vasicine on the basis of optimum molecular docking values. A chemogenomics approach was also employed to validate the molecular interactions between the same class of chemical compounds as vasicine and Antigen 85C. Further, a library of structural analogs of vasicine was created by bioiosterism-based drug design to identify structural analogs with better inhibitory potential against Antigen 85C.
Export Options
About this article
Cite this article as:
Chaliha Kashyap Amrita, Gogoi Dhrubajyoti, Chetia Pankaj, Sarma Diganta and Buragohain Kumar Alak, An In Silico Approach for Identification of Potential Anti-Mycobacterial Targets of Vasicine and Related Chemical Compounds, Combinatorial Chemistry & High Throughput Screening 2016; 19 (1) . https://dx.doi.org/10.2174/1386207319666151203001708
DOI https://dx.doi.org/10.2174/1386207319666151203001708 |
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
-
Fused Aryl-Phenazines: Scaffold for the Development of Bioactive Molecules
Current Drug Targets Quickness of HIV and Tuberculosis Diagnostic Procedures in Prison of Tehran, Iran
Infectious Disorders - Drug Targets Pyrazolines: A Biological Review
Mini-Reviews in Medicinal Chemistry 1,3-Thiazolidin-4-ones: Biological Potential, History, Synthetic Development and Green Methodologies
Current Organic Synthesis Iron Metabolism: A Promising Target for Antibacterial Strategies
Recent Patents on Anti-Infective Drug Discovery Safety Issues of Vitamin D Supplementation
Anti-Cancer Agents in Medicinal Chemistry Biomarkers in the Evaluation and Management of Idiopathic Pulmonary Fibrosis
Current Topics in Medicinal Chemistry Patent Selections
Recent Patents on Biotechnology Spoligotyping for Identification of Pulmonary Tuberculosis with Type 2 Diabetes Mellitus Profiles in Warangal, T.S.
Anti-Infective Agents Medicinal and Beneficial Health Applications of Tinospora cordifolia (Guduchi): A Miraculous Herb Countering Various Diseases/Disorders and its Immunomodulatory Effects
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery Nanomedicine Against Malaria
Current Medicinal Chemistry Lipids as Biomarkers of Cancer and Bacterial Infections
Current Medicinal Chemistry Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design
Current Drug Targets Secondary Metabolites from Cordyceps Species and Their Antitumor Activity Studies
Recent Patents on Biotechnology A Review of the Computational Methods for Identifying the Over- Annotated Genes and Missing Genes in Microbial Genomes
Current Bioinformatics Central Nervous System Vasculitis: Still More Questions than Answers
Current Neuropharmacology Nanotechnology: A Novel Approach for Drug Development in Health Care System
Current Nanomaterials Antibiotics in Malaria Therapy and their Effect on the Parasite Apicoplast
Current Molecular Medicine Role of C-Type Lectins in Mycobacterial Infections
Current Drug Targets Synthesis and Biological Applications of Triazole Derivatives – A Review
Mini-Reviews in Organic Chemistry