Abstract
Have you a compound in your lab, which was not successful against the designed target, or a drug that is no more attractive? The drug repurposing represents the right way to reconsider them. It can be defined as the modern and rationale approach of the traditional methods adopted in drug discovery, based on the knowledge, insight and luck, alias known as serendipity. This repurposing approach can be applied both in silico and in wet. In this review we report the molecular modeling facilities that can be of huge support in the repurposing of drugs and/or unsuccessful lead compounds. In the last decades, different methods were proposed to help the scientists in drug design and in drug repurposing. The steps strongly depend on the approach applied. It could be a ligand or a structure based method, correlated to the use of specific means. These processes, starting from a compound with potential therapeutic properties and a sizeable number of toxicity passed tests, can successfully speed up the very slow development of a molecule from bench to market. Herein, we discuss the facilities available to date, classifying them by methods and types. We have reported a series of databases, ligand and structure stand-alone software, and of web-based tools, which are free accessible to scientific community. This review does not claim to be exhaustive, but can be of interest to help in drug repurposing through in silico methods, as a valuable tool for the medicinal chemistry community.
Keywords: Drug design, Drug repositioning, Drug repurposing, In silico approaches, Lead compound, Ligand based, Structure based.
Current Topics in Medicinal Chemistry
Title:The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives
Volume: 16 Issue: 19
Author(s): Annamaria Martorana, Ugo Perricone and Antonino Lauria
Affiliation:
Keywords: Drug design, Drug repositioning, Drug repurposing, In silico approaches, Lead compound, Ligand based, Structure based.
Abstract: Have you a compound in your lab, which was not successful against the designed target, or a drug that is no more attractive? The drug repurposing represents the right way to reconsider them. It can be defined as the modern and rationale approach of the traditional methods adopted in drug discovery, based on the knowledge, insight and luck, alias known as serendipity. This repurposing approach can be applied both in silico and in wet. In this review we report the molecular modeling facilities that can be of huge support in the repurposing of drugs and/or unsuccessful lead compounds. In the last decades, different methods were proposed to help the scientists in drug design and in drug repurposing. The steps strongly depend on the approach applied. It could be a ligand or a structure based method, correlated to the use of specific means. These processes, starting from a compound with potential therapeutic properties and a sizeable number of toxicity passed tests, can successfully speed up the very slow development of a molecule from bench to market. Herein, we discuss the facilities available to date, classifying them by methods and types. We have reported a series of databases, ligand and structure stand-alone software, and of web-based tools, which are free accessible to scientific community. This review does not claim to be exhaustive, but can be of interest to help in drug repurposing through in silico methods, as a valuable tool for the medicinal chemistry community.
Export Options
About this article
Cite this article as:
Martorana Annamaria, Perricone Ugo and Lauria Antonino, The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives, Current Topics in Medicinal Chemistry 2016; 16 (19) . https://dx.doi.org/10.2174/1568026616666160216153457
DOI https://dx.doi.org/10.2174/1568026616666160216153457 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Adaptogens—History and Future Perspectives
Adaptogens are pharmacologically active compounds or plant extracts that are associated with the ability to enhance the body’s stability against stress. The intake of adaptogens is associated not only with a better ability to adapt to stress and maintain or normalise metabolic functions but also with better mental and physical ...read more
AlphaFold in Medicinal Chemistry: Opportunities and Challenges
AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more
Artificial intelligence for Natural Products Discovery and Development
Our approach involves using computational methods to predict the potential therapeutic benefits of natural products by considering factors such as drug structure, targets, and interactions. We also employ multitarget analysis to understand the role of drug targets in disease pathways. We advocate for the use of artificial intelligence in predicting ...read more
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...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
- Announcements
Related Articles
-
Mouse Models and the Role of Nitric Oxide in Reproduction
Current Pharmaceutical Design Beta-Blockers for the Treatment of Essential Hypertension: What are the Arguments Against Their Use as First Line Therapy?
Current Hypertension Reviews State of the Art in African Trypanosome Drug Discovery
Current Topics in Medicinal Chemistry Central Blood Pressure and Prediction of Cardiovascular Events
Current Hypertension Reviews Relevance of Endothelial-Haemostatic Dysfunction in Cigarette Smoking
Current Medicinal Chemistry Role of Perindopril in the Prevention of Stroke
Recent Patents on Cardiovascular Drug Discovery Diabetes and Heart Failure: Is it Hyperglycemia or Hyperinsulinemia?
Current Vascular Pharmacology Cardiac Effects of HDL and Its Components on Diabetic Cardiomyopathy
Endocrine, Metabolic & Immune Disorders - Drug Targets Female Infertility and Cardiovascular Risk - A Hype or an Underestimated Reality?
Current Pharmaceutical Design Hydroxamic Acids as Pharmacological Agents
Current Medicinal Chemistry Reducing the Risk of Type 2 Diabetes - Early Identification of High-Risk Individuals and Treatment with Acarbose
Current Diabetes Reviews ACE Inhibitory Peptides Derived from Aquatic Protein
Current Protein & Peptide Science Electrochemical Behavior of Indole-3-Carboxaldehyde Izonicotinoyl Hydrazones: Discussion on Possible Biological Behavior
Combinatorial Chemistry & High Throughput Screening Novelty in Treatment of Pulmonary Fibrosis: Pulmonary Hypertension Drugs and Others
Cardiovascular & Hematological Agents in Medicinal Chemistry Fourth Generation of Synthetic Cannabinoid Receptor Agonists: A Review on the Latest Insights
Current Pharmaceutical Design Emerging Vascular Risk Factors in Women: Any Differences from Men?
Current Medicinal Chemistry Exploring Newer Target Sodium Glucose Transporter 2 for the Treatment of Diabetes Mellitus
Mini-Reviews in Medicinal Chemistry Markers of Arrhythmogenic Risk in Hypertensive Subjects
Current Pharmaceutical Design Therapeutic Potential of Hepatocyte Growth Factor for Treating Neurological Diseases
Current Drug Therapy Dose Related Patterns of Ventricular Arrhythmia due to Carvedilol Withdrawal in Patients with Systolic Heart Failure
Current Drug Safety