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.
Graphical Abstract
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 |
![](/images/wayfinder.jpg)
- Author Guidelines
- Bentham Author Support Services (BASS)
- 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
-
Nitric Oxide in the Dorsal Medulla Modulates Excitatory Somatosympathetic Reflexes
Current Cardiology Reviews Nano-constructed Carriers Loaded With Antioxidant: Boon For Cardiovascular System
Current Pharmaceutical Design Pathophysiology of Idiopathic Atrial Fibrillation - Prognostic and Treatment Implications
Current Pharmaceutical Design Carbon Monoxide and the Brain: Time to Rethink the Dogma
Current Pharmaceutical Design Currently Available Drugs for the Treatment of Obesity: Sibutramine and Orlistat
Mini-Reviews in Medicinal Chemistry The Inhibitory Effect of Some Algerian Plants Phenolics Extracts on the α - glucosidase and α - amylase Activities and their Antioxidant Activities
Current Enzyme Inhibition Retracted: Potential Health Benefits of Broccoli- A Chemico-Biological Overview
Mini-Reviews in Medicinal Chemistry Cardiovascular and Pulmonary Manifestations of Systemic Lupus Erythematosus
Current Rheumatology Reviews Orthotopic Heart Transplantation in Patients with Univentricular Physiology
Current Cardiology Reviews Vasopressin Antagonists as Anxiolytics and Antidepressants: Recent Developments
Recent Patents on CNS Drug Discovery (Discontinued) Pleiotropic Effects of Rimonabant: Clinical Implications
Current Pharmaceutical Design Association of Red Blood Cell Indices with Mild Cognitive Impairment in Chinese Elderly Individuals: A Matched Case-control Study
Current Alzheimer Research Coronary Artery Ectasia-A Review of Current Literature
Current Cardiology Reviews Editorial (Thematic Issue: The Crosstalk between Non-Pharmaceutical and Pharmaceutical Approaches to Prevention and Treatment of Chronic Diseases: Current Concepts and Perspectives)
Current Pharmaceutical Design Heart Failure in South America
Current Cardiology Reviews Developments in Imaging Technologies Related to Hypertensive Cardiovascular Diseases
Current Pharmaceutical Design Prevalence and Prognostic Value of Depression and Anxiety in Patients with Diabetic Foot Ulcers and Possibilities of their Treatment
Current Diabetes Reviews Renal Cytochrome P450-Derived Eicosanoids and Hypertension
Current Hypertension Reviews Melatonin, a Potential Therapeutic Agent for Smooth Muscle-Related Pathological Conditions and Aging
Current Medicinal Chemistry Role of Iodine, Selenium and Other Micronutrients in Thyroid Function and Disorders
Endocrine, Metabolic & Immune Disorders - Drug Targets