Abstract
Neuropathic pain occurs due to physical damage, injury, or dysfunction of neuronal fibers. The pathophysiology of neuropathic pain is too complex. Therefore, an accurate and reliable prediction of the appropriate hits/ligands for the treatment of neuropathic pain is a challenging process. However, computer-aided drug discovery approaches contributed significantly to discovering newer hits/ligands for the treatment of neuropathic pain. The computational approaches like homology modeling, induced-fit molecular docking, structure-activity relationships, metadynamics, and virtual screening were cited in the literature for the identification of potential hit molecules against neuropathic pain. These hit molecules act as inducible nitric oxide synthase inhibitors, FLAT antagonists, TRPA1 modulators, voltage-gated sodium channel binder, cannabinoid receptor-2 agonists, sigma-1 receptor antagonists, etc. Sigma-1 receptor is a distinct type of opioid receptor and several patents were obtained for sigma-1 receptor antagonists for the treatment of neuropathic pain. These molecules were found to have a profound role in the management of neuropathic pain. The present review describes the validated therapeutic targets, potential chemical scaffolds, and crucial protein-ligand interactions for the management of neuropathic pain based on the recently reported computational methodologies of the present and past decades. The study can help the researcher to discover newer drugs/drug-like molecules against neuropathic pain.
Keywords: Computer-aided drug discovery, Induced-fit docking, Molecular dynamics simulation, Neuropathic pain, TRPA1 modulators, FLAT antagonists.
Graphical Abstract
Current Topics in Medicinal Chemistry
Title:Computer-Aided Drug Discovery (CADD) Approaches for the Management of Neuropathic Pain
Volume: 21 Issue: 32
Author(s): Muthusamy Ramesh*Arunachalam Muthuraman*
Affiliation:
- Department of Pharmaceutical Analysis, Omega College of Pharmacy, Hyderabad-501 301,India
- Pharmacology Unit, Faculty of Pharmacy, AIMST University, 08100-Bedong, Kedah Darul Aman,Malaysia
Keywords: Computer-aided drug discovery, Induced-fit docking, Molecular dynamics simulation, Neuropathic pain, TRPA1 modulators, FLAT antagonists.
Abstract: Neuropathic pain occurs due to physical damage, injury, or dysfunction of neuronal fibers. The pathophysiology of neuropathic pain is too complex. Therefore, an accurate and reliable prediction of the appropriate hits/ligands for the treatment of neuropathic pain is a challenging process. However, computer-aided drug discovery approaches contributed significantly to discovering newer hits/ligands for the treatment of neuropathic pain. The computational approaches like homology modeling, induced-fit molecular docking, structure-activity relationships, metadynamics, and virtual screening were cited in the literature for the identification of potential hit molecules against neuropathic pain. These hit molecules act as inducible nitric oxide synthase inhibitors, FLAT antagonists, TRPA1 modulators, voltage-gated sodium channel binder, cannabinoid receptor-2 agonists, sigma-1 receptor antagonists, etc. Sigma-1 receptor is a distinct type of opioid receptor and several patents were obtained for sigma-1 receptor antagonists for the treatment of neuropathic pain. These molecules were found to have a profound role in the management of neuropathic pain. The present review describes the validated therapeutic targets, potential chemical scaffolds, and crucial protein-ligand interactions for the management of neuropathic pain based on the recently reported computational methodologies of the present and past decades. The study can help the researcher to discover newer drugs/drug-like molecules against neuropathic pain.
Export Options
About this article
Cite this article as:
Ramesh Muthusamy *, Muthuraman Arunachalam *, Computer-Aided Drug Discovery (CADD) Approaches for the Management of Neuropathic Pain, Current Topics in Medicinal Chemistry 2021; 21 (32) . https://dx.doi.org/10.2174/1568026621666211122161932
DOI https://dx.doi.org/10.2174/1568026621666211122161932 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |

- 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
-
New Opportunities in the Structure-based Design of Anti-Protozoan Agents
Current Topics in Medicinal Chemistry A Laconic Overview on Fast Dissolving Sublingual Films as Propitious Dosage Form
Drug Delivery Letters Recent Advances in Neuroinflammation Therapeutics: PPARs/LXR as Neuroinflammatory Modulators
Current Pharmaceutical Design Phosphatidylserine and Curcumin Act Synergistically to Down-Regulate Release of Interleukin-1β from Lipopolysaccharide-Stimulated Cortical Primary Microglial Cells
CNS & Neurological Disorders - Drug Targets The Physiological Characteristics and Transcytosis Mechanisms of the Blood-Brain Barrier (BBB)
Current Pharmaceutical Biotechnology Drug Design Targeting the CXCR4/CXCR7/CXCL12 Pathway
Current Topics in Medicinal Chemistry Review of Pediatric Uveitis
Current Pediatric Reviews Regression of Oxidative Stress by Targeting eNOS and Nrf2/ARE Signaling: A Guided Drug Target for Cardiovascular Diseases
Current Topics in Medicinal Chemistry Obesity and Inflammation: Colorectal Cancer Engines
Current Molecular Pharmacology Phosphodiesterase 5 Inhibitors in the Treatment of Erectile Dysfunction
Current Pharmaceutical Design “Metabolic Aspects” In Inflammatory Bowel Diseases
Current Drug Delivery Dye Removal Ability of Pure and Doped Graphitic Carbon Nitride
Current Analytical Chemistry Editorial Review (Thematic Issue: An Update on Central Sensitivity Syndromes and the Issues of Nosology and Psychobiology)
Current Rheumatology Reviews STAT3 and Its Phosphorylation are Involved in HIV-1 Tat-Induced Transactivation of Glial Fibrillary Acidic Protein
Current HIV Research SAR and Anti-Mycobacterial Activity of Quinolones and Triazoloquinolones: An Update
Anti-Infective Agents A Healthy Gut for a Healthy Brain: Preclinical, Clinical and Regulatory Aspects
Current Neuropharmacology Immunomodulatory Properties of Antibiotics
Current Molecular Pharmacology Cardiovascular Biology of Interleukin-6
Current Pharmaceutical Design Syphilis and HIV Co-Infection: When is Lumbar Puncture Indicated?
Current HIV Research Resveratrol and Lifespan in Model Organisms
Current Medicinal Chemistry