Abstract
The inflammatory process is both natural and endogenous, occurring as a response of the organism to infectious or irritant agents. Although it is an organic response to an aggressor, and should be considered beneficial, it is not. Inflammation causes pain, edema, increased temperature, and often results in decreased mobility and quality of life for the patient. Chronic disturbances such as bowel, autoimmune diseases and asthma are all examples where an inflammatory response develops. Methods involving theoretical chemistry are widely diffused both in academia and industry because of their ability to considerably reduce both time and costs in new drug discovery endeavors. They can provide useful information concerning the steric and lipophilic nature of probable drug to biological target interactions as well as establishing quantitative relationships between chemical structures and biological activity for a series of investigated compounds. Such methods assist our understanding of mechanisms of action responsible for the known biological effect, describing and explaining experimental results; where one can essentially test for outcomes before realizing bench experiments. Based on the above, this review reported in silico studies between 2007-2017 and aims to investigate how methods involving theoretical chemistry contribute to the development of new drugs which present more efficient antiinflammatory activities with fewer side effects.
Keywords: In silico, inflammation, bowel diseases, autoimmune diseases, asthma, pain.
Current Organic Chemistry
Title:Computational Studies Applied to Anti-inflammatory Drug Discovery: A Review
Volume: 22 Issue: 17
Author(s): Luciana Scotti*, Hamilton M. Ishiki, Frederico F. Ribeiro, Rodrigo Santos, Rejane Barbosa de Oliveira, Tiago Branquinho Oliveira, Mateus Feitosa Alves, Jose Maria Barbosa Filho and Marcus Tullius Scotti
Affiliation:
- Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraiba, Joao Pessoa - PB,Brazil
Keywords: In silico, inflammation, bowel diseases, autoimmune diseases, asthma, pain.
Abstract: The inflammatory process is both natural and endogenous, occurring as a response of the organism to infectious or irritant agents. Although it is an organic response to an aggressor, and should be considered beneficial, it is not. Inflammation causes pain, edema, increased temperature, and often results in decreased mobility and quality of life for the patient. Chronic disturbances such as bowel, autoimmune diseases and asthma are all examples where an inflammatory response develops. Methods involving theoretical chemistry are widely diffused both in academia and industry because of their ability to considerably reduce both time and costs in new drug discovery endeavors. They can provide useful information concerning the steric and lipophilic nature of probable drug to biological target interactions as well as establishing quantitative relationships between chemical structures and biological activity for a series of investigated compounds. Such methods assist our understanding of mechanisms of action responsible for the known biological effect, describing and explaining experimental results; where one can essentially test for outcomes before realizing bench experiments. Based on the above, this review reported in silico studies between 2007-2017 and aims to investigate how methods involving theoretical chemistry contribute to the development of new drugs which present more efficient antiinflammatory activities with fewer side effects.
Export Options
About this article
Cite this article as:
Scotti Luciana *, Ishiki M. Hamilton , Ribeiro F. Frederico , Santos Rodrigo , de Oliveira Barbosa Rejane , Oliveira Branquinho Tiago , Alves Feitosa Mateus , Filho Maria Barbosa Jose and Scotti Tullius Marcus , Computational Studies Applied to Anti-inflammatory Drug Discovery: A Review, Current Organic Chemistry 2018; 22 (17) . https://dx.doi.org/10.2174/1385272822666180906122934
DOI https://dx.doi.org/10.2174/1385272822666180906122934 |
Print ISSN 1385-2728 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5348 |
Call for Papers in Thematic Issues
Advances of Heterocyclic Chemistry with Pesticide Activity
Global food safety and security will continue to be a global concern for the next 50 years and beyond. Plant diseases have had a significant impact on food safety and security throughout the entire food chain, from primary production to consumption. While conventional chemical pesticides have been traditionally used for ...read more
Calculation design of covalent/metal organic framework based catalysts
This research area combines theoretical computation and screening with machine learning for the design of covalent/metal organic framework-based catalysts, bridging the disciplines of organic chemistry, physical chemistry, computational chemistry, materials science, and machine learning. It covers several critical aspects: designing and synthesizing organic catalysts for improved performance, applying computational methods ...read more
Carbohydrates conversion in biofuels and bioproducts
Biomass pretreatment, hydrolysis, and saccharification of carbohydrates, and sugars bioconversion in biofuels and bioproducts within a biorefinery framework. Carbohydrates derived from woody biomass, agricultural wastes, algae, sewage sludge, or any other lignocellulosic feedstock are included in this issue. Simulation, techno-economic analysis, and life cycle analysis of a biorefinery process are ...read more
Catalytic C-H bond activation as a tool for functionalization of heterocycles
The major topic is the functionalization of heterocycles through catalyzed C-H bond activation. The strategies based on C-H activation not only provide straightforward formation of C-C or C-X bonds but, more importantly, allow for the avoidance of pre-functionalization of one or two of the cross-coupling partners. The beneficial impact of ...read more
Related Journals
- 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
-
Nummular Eczema: An Updated Review
Recent Patents on Inflammation & Allergy Drug Discovery Therapeutic Benefits of Regulating Inflammation in Autoimmunity
Inflammation & Allergy - Drug Targets (Discontinued) A Comparative Study of the Cytotoxic and Pro-apoptotic Properties of Nepeta binaloudensis
Letters in Drug Design & Discovery BK Channel Modulators: A Comprehensive Overview
Current Medicinal Chemistry Asthma-COPD Overlap: A more Simplistic Approach
Current Respiratory Medicine Reviews Advances in Mucomodulator Therapy for Treatment of Excess Airway Mucus in Patients with Asthma, Chronic Obstructive Pulmonary Disease and Cystic Fibrosis
Recent Patents on Materials Science Nanosuspension: A Potential Nanoformulation for Improved Delivery of Poorly Bioavailable Drug
Micro and Nanosystems 3,4-Dihydropyrimidin-2(1H)-one C5 Amides as Inhibitors of T NFα Production: Synthesis, Biological Evaluation and Molecular Modeling
Letters in Drug Design & Discovery Recent Patents in Autophagy and Immune Response
Recent Patents on Inflammation & Allergy Drug Discovery α-Fluorinated Ethers as “Exotic” Entity in Medicinal Chemistry
Mini-Reviews in Medicinal Chemistry Sleep and Asthma
Current Respiratory Medicine Reviews Microbes, Immunity and Multiple Sclerosis: An Update
Current Immunology Reviews (Discontinued) Liposomes for Pulmonary Drug Delivery: The Role of Formulation and Inhalation Device Design
Current Pharmaceutical Design Association of Metabolic Syndrome and Asthma Status: A Prospective Study from Guilan Province, Iran
Endocrine, Metabolic & Immune Disorders - Drug Targets Eosinophilopoiesis at the Cross-Roads of Research on Development, Immunity and Drug Discovery
Current Medicinal Chemistry Efficacy and Safety Evaluation of Fixed Dose Combination of Cefepime and Amikacin in Comparison with Cefepime Alone in Treatment of Nosocomial Pneumonia Patients
Current Clinical Pharmacology Therapeutic Exploitation of Endogenous Anti-Inflammatory Mechanisms:Old and New Leads
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Efficacy and Safety of H1-Antihistamines: An Update
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Evaluation of the Risk/Benefit Ratio of Old and New Anti-Inflammatory Drugs
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Immunomodulatory and Anti-inflammatory Effects of Thymoquinone
Cardiovascular & Hematological Disorders-Drug Targets