Abstract
Method: This work reports on the Surflex docking and 3D-QSAR studies viz., CoMFA, CoMSIA and Topomer CoMFA on a set of 64 compounds that are inhibitors of enoyl ACP reductase enzyme. Diversity method was used to validate the generated test and training set.
Results and Discussion: These sets were then used to generate, steric, electrostatic, hydrophobic, H-bond donor and acceptor contour maps. The results showed the best predictions for CoMFA model (q2 = 0.567, r2 pred = 0.902), CoMSIA (q2 = 0.586, r2 pred = 0.894), and Topomer CoMFA model (q2 = 0.652, r2 pred = 0.785). By comparing the results of both the studies we observed that amine, carbonyl, and pyrazoline rings are important for binding to receptor. Conclusion: These findings would help researcher to design new chemical entities by targeting enoyl ACP reductase enzyme.Keywords: Antitubercular activity, CoMFA, CoMSIA, molecular docking, pyrazoline, topomer CoMFA.
Letters in Drug Design & Discovery
Title:3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis
Volume: 14 Issue: 4
Author(s): Sheshagiri R. Dixit, Shrinivas D. Joshi, V. H. Kulkarni and Tejraj M. Aminabhavi
Affiliation:
Keywords: Antitubercular activity, CoMFA, CoMSIA, molecular docking, pyrazoline, topomer CoMFA.
Abstract: Method: This work reports on the Surflex docking and 3D-QSAR studies viz., CoMFA, CoMSIA and Topomer CoMFA on a set of 64 compounds that are inhibitors of enoyl ACP reductase enzyme. Diversity method was used to validate the generated test and training set.
Results and Discussion: These sets were then used to generate, steric, electrostatic, hydrophobic, H-bond donor and acceptor contour maps. The results showed the best predictions for CoMFA model (q2 = 0.567, r2 pred = 0.902), CoMSIA (q2 = 0.586, r2 pred = 0.894), and Topomer CoMFA model (q2 = 0.652, r2 pred = 0.785). By comparing the results of both the studies we observed that amine, carbonyl, and pyrazoline rings are important for binding to receptor. Conclusion: These findings would help researcher to design new chemical entities by targeting enoyl ACP reductase enzyme.Export Options
About this article
Cite this article as:
Dixit R. Sheshagiri, Joshi D. Shrinivas, Kulkarni H. V. and Aminabhavi M. Tejraj, 3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis, Letters in Drug Design & Discovery 2017; 14 (4) . https://dx.doi.org/10.2174/1570180814666161107155459
DOI https://dx.doi.org/10.2174/1570180814666161107155459 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
- 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
-
Carbohydrate Derived Non-ionic Gemini Surfactants: A Mini Review
Mini-Reviews in Organic Chemistry Drug Delivery Systems with Modified Release for Systemic and Biophase Bioavailability
Current Clinical Pharmacology The Antibiotic Potential of Prokaryotic IMP Dehydrogenase Inhibitors
Current Medicinal Chemistry Tetraspanins - Gateways for Infection
Infectious Disorders - Drug Targets An Update on the Management of Severe Cutaneous Drug Hypersensitivity Reactions
Current Pharmaceutical Design The Multiple Roles of Vitamin D in Human Health. A Mini-Review
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Classification of Small GTPases with Hybrid Protein Features and Advanced Machine Learning Techniques
Current Bioinformatics Investigating Human P450s Involved in Drug Metabolism via Homology with High-Resolution P450 Crystal Structures of the CYP2C Subfamily
Current Drug Metabolism Advances of Bioinformatics Applied to Development and Evaluation of Boron-Containing Compounds
Current Organic Chemistry Artificial Neural Network Analysis of Pharmacokinetic and Toxicity Properties of Lead Molecules for Dengue Fever, Tuberculosis and Malaria
Current Computer-Aided Drug Design Synthesis, Characterizations and Microbial Studies of Novel Mannich Products Using Multicomponent Reactions
Current Bioactive Compounds Tubercidin and Related Analogues: An Inspiration for 50 years in Drug Discovery
Current Organic Chemistry 3-Phenyl-1H-Indole-5-Sulfonamides: Structure-Based Drug Design of a Promising Class of Carbonic Anhydrase Inhibitors
Current Pharmaceutical Design Does the Development of Vaccines Advance Solutions for Tuberculosis?
Current Molecular Pharmacology C-cinnamoyl Glycosides: An Emerging “Tail” for the Development of Selective Carbonic Anhydrase Inhibitors
Current Medicinal Chemistry Exosomes: Critical Mediators of Tumour Microenvironment Reprogramming
Current Medicinal Chemistry The Epidemiological and Pangenome Landscape of <i>Staphylococcus aureus</i> and Identification of Conserved Novel Candidate Vaccine Antigens
Current Proteomics Thioridazine: The Good and the Bad
Recent Patents on Anti-Infective Drug Discovery The Role of T-Helper Cells in Atherosclerosis
Cardiovascular & Hematological Agents in Medicinal Chemistry Obesity and the Aging Respiratory System
Current Respiratory Medicine Reviews