Abstract
The pharmacophore modeling in modern drug research has been applied for both bioactivity profiling and early stage of risk assessment of potential side effects and toxicity due to interactions of drug candidates with antitargets namely P-glycoprotein, hERG, cytochrome P450 and pregnane X-receptor. In this article, an existing state concerning with pharmacophore modeling applied for promiscuous proteins in drug research were updated and reviewed. In an attempt to create new safe medicines faster, the partial overlap of substrate properties of hERG, P-glycoprotein, pregnane X-receptor and cytochrome P450 has to be considered and drug safety has to be dealt on a system level on the off-targets.
Keywords: Antitargets, P-glycoprotein, Human ether-a-go-go related gene, Cytochrome P450, Pregnane X-receptor, Pharmacophore modeling, hERG, P-gp, ABCB1.
Current Topics in Medicinal Chemistry
Title:Pharmacophore Modeling for Antitargets
Volume: 13 Issue: 9
Author(s): Khac-Minh Thai, Trieu-Du Ngo, Thanh-Dao Tran and Minh-Tri Le
Affiliation:
Keywords: Antitargets, P-glycoprotein, Human ether-a-go-go related gene, Cytochrome P450, Pregnane X-receptor, Pharmacophore modeling, hERG, P-gp, ABCB1.
Abstract: The pharmacophore modeling in modern drug research has been applied for both bioactivity profiling and early stage of risk assessment of potential side effects and toxicity due to interactions of drug candidates with antitargets namely P-glycoprotein, hERG, cytochrome P450 and pregnane X-receptor. In this article, an existing state concerning with pharmacophore modeling applied for promiscuous proteins in drug research were updated and reviewed. In an attempt to create new safe medicines faster, the partial overlap of substrate properties of hERG, P-glycoprotein, pregnane X-receptor and cytochrome P450 has to be considered and drug safety has to be dealt on a system level on the off-targets.
Export Options
About this article
Cite this article as:
Thai Khac-Minh, Ngo Trieu-Du, Tran Thanh-Dao and Le Minh-Tri, Pharmacophore Modeling for Antitargets, Current Topics in Medicinal Chemistry 2013; 13 (9) . https://dx.doi.org/10.2174/1568026611313090004
DOI https://dx.doi.org/10.2174/1568026611313090004 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
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
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...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
-
Heme Oxygenase-Derived Carbon Monoxide Restores Vascular Function in Type 1 Diabetes
Drug Metabolism Letters Application of Resveratrol in Diabetes: Rationale, Strategies and Challenges
Current Molecular Medicine A Simple and Rapid Method for Expression and Purification of Functional TNF-α Using GST Fusion System
Current Pharmaceutical Biotechnology Leptin-Induced Endothelial Dysfunction: A Target for Therapeutic Interventions
Current Pharmaceutical Design Current Therapeutic Approaches in Inflammatory Bowel Disease
Current Pharmaceutical Design The Role of Alpha-lipoic Acid Supplementation in the Prevention of Diabetes Complications: A Comprehensive Review of Clinical Trials
Current Diabetes Reviews Immunotherapy with Tumor Vaccines for the Treatment of Malignant Gliomas
Current Drug Discovery Technologies Primary Antiphospholipid Syndrome and Pulmonary Hypertension
Current Pharmaceutical Design Hypertension: Basics Concepts and the Evolving Role of Novel Treatments
Current Hypertension Reviews A New Biomarker with High Outcome Prediction in IgA Nephropathy
Recent Patents on Biomarkers Recent Aspects of Osmotic Pump Systems: Functionalization, Clinical use and Advanced Imaging Technology
Current Drug Metabolism Correlation Analysis of Capillary APOE, VEGF and eNOS Expression in Alzheimer Brains
Current Alzheimer Research Mouse Models of Experimental Autoimmune Uveitis: Comparative Analysis of Adjuvant-Induced vs Spontaneous Models of Uveitis
Current Molecular Medicine Thalidomide as an Immunotherapeutic Agent: The Effects on Neutrophil- Mediated Inflammation
Current Pharmaceutical Design Gene Therapy for Wiskott-Aldrich Syndrome
Current Gene Therapy Tools and Procedures for Ex Vivo Vein Arterialization, Preconditioning and Tissue Engineering: A Step Forward to Translation to Combat the Consequences of Vascular Graft Remodeling
Recent Patents on Cardiovascular Drug Discovery Non-coding RNAs and Hypertension–Unveiling Unexpected Mechanisms of Hypertension by the Dark Matter of the Genome
Current Hypertension Reviews Privileged Structures - Dream or Reality: Preferential Organization of Azanaphthalene Scaffold
Current Medicinal Chemistry Current and Emerging Antivirals for the Treatment of Cytomegalovirus (CMV) Retinitis: an Update on Recent Patents
Recent Patents on Anti-Infective Drug Discovery Substance P at the Neuro-Immune Crosstalk in the Modulation of Inflammation, Asthma and Antimicrobial Host Defense
Inflammation & Allergy - Drug Targets (Discontinued)