Abstract
In the past, anti-cancer drugs were identified and developed without focusing on a particular macromolecular target. Currently, the fields of molecular biochemistry, molecular biology, genetics and pharmacology, among other disciplines, have grown considerably in their ability to identify biological targets. These disciplines are now searching for specific targets to treat cancer. These targets exist in different cellular compartments (membrane, cytoplasm, nucleus) as proteins, glycoproteins, nucleic acids, etc. Computational tools have recently been used to explore such targets and to corroborate previously obtained experimental data. These methods have also been used to design new drugs with the aim of decreasing illness and the economic resources needed to discover drug candidates. Some of these computational methods include quantum mechanics (ab initio and density functional theories) and molecular mechanics (docking, molecular dynamics, and protein folding). Docking and molecular dynamics are the most commonly used computational tools for elucidating cancer targets. Using these tools, one can identify the recognition processes between ligands and targets at the atomic level. In addition, one can identify the affinity and conformational changes of these molecular complexes. In conclusion, we propose that the use of such tools is necessary in order to identify new anti-cancer drugs.
Keywords: Drug design, cancer, molecular modeling, mechanic quantum, mechanic molecular
Anti-Cancer Agents in Medicinal Chemistry
Title: Molecular Modeling Applied to Anti-Cancer Drug Development
Volume: 9 Issue: 2
Author(s): M. C. Rosales-Hernandez, J. Bermudez-Lugo, Jazmin Garcia, J. Trujillo-Ferrara and J. Correa-Basurto
Affiliation:
Keywords: Drug design, cancer, molecular modeling, mechanic quantum, mechanic molecular
Abstract: In the past, anti-cancer drugs were identified and developed without focusing on a particular macromolecular target. Currently, the fields of molecular biochemistry, molecular biology, genetics and pharmacology, among other disciplines, have grown considerably in their ability to identify biological targets. These disciplines are now searching for specific targets to treat cancer. These targets exist in different cellular compartments (membrane, cytoplasm, nucleus) as proteins, glycoproteins, nucleic acids, etc. Computational tools have recently been used to explore such targets and to corroborate previously obtained experimental data. These methods have also been used to design new drugs with the aim of decreasing illness and the economic resources needed to discover drug candidates. Some of these computational methods include quantum mechanics (ab initio and density functional theories) and molecular mechanics (docking, molecular dynamics, and protein folding). Docking and molecular dynamics are the most commonly used computational tools for elucidating cancer targets. Using these tools, one can identify the recognition processes between ligands and targets at the atomic level. In addition, one can identify the affinity and conformational changes of these molecular complexes. In conclusion, we propose that the use of such tools is necessary in order to identify new anti-cancer drugs.
Export Options
About this article
Cite this article as:
Rosales-Hernandez C. M., Bermudez-Lugo J., Garcia Jazmin, Trujillo-Ferrara J. and Correa-Basurto J., Molecular Modeling Applied to Anti-Cancer Drug Development, Anti-Cancer Agents in Medicinal Chemistry 2009; 9 (2) . https://dx.doi.org/10.2174/187152009787313819
DOI https://dx.doi.org/10.2174/187152009787313819 |
Print ISSN 1871-5206 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5992 |
Call for Papers in Thematic Issues
Induction of cell death in cancer cells by modulating telomerase activity using small molecule drugs
Telomeres are distinctive but short stretches present at the corners of chromosomes and aid in stabilizing chromosomal makeup. Resynthesis of telomeres supported by the activity of reverse transcriptase ribonucleoprotein complex telomerase. There is no any telomerase activity in human somatic cells, but the stem cells and germ cells undergone telomerase ...read more
Role of natural compounds as anti anti-cancer agents
Cancer is considered the leading cause of worldwide mortality, accounting for nearly 10 million deaths in 2022. Cancer outcome can be improved through an appropriate screening and early detection and through an efficient clinical treatment. Chemotherapy remains an important approach in treatment o f several types of cancers, even though ...read more
Signaling and enzymatic modulators in cancer treatment
Cancer accounts for nearly 10 million deaths in 2022 and is considered the leading cause of worldwide mortality. Cancer outcome can be improved through an appropriate screening and early detection and through an efficient clinical treatment. Chemotherapy, radiotherapy and surgery are the most important approach for the treatment of several ...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
Related Articles
-
Development of Liposomes and Pseudovirions with Fusion Activity for Efficient Gene Delivery
Current Gene Therapy Modulating Co-Stimulation During Antigen Presentation to Enhance Cancer Immunotherapy
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Neuroimaging of Non-Accidental Injury
Current Pediatric Reviews Mitochondrial Tolerance to Drugs and Toxic Agents in Ageing and Disease
Current Drug Targets Evaluation of Direct Effect of Testosterone on NGEP and LM O1 Expression in LNCaP Prostate Cancer Cells
Current Biomarkers (Discontinued) Exploiting Novel Cell Cycle Targets in the Development of Anticancer Agents
Current Cancer Drug Targets DNA Copy Number Profiles Correlate with Outcome in Colorectal Cancer Patients Treated with Fluoropyrimidine/Antifolate-based Regimens
Current Drug Metabolism Protein Interaction Domains: Structural Features and Drug Discovery Applications (Part 2)
Current Medicinal Chemistry Kaempferol-3-<i>O</i>-Rhamnoside Inhibits the Proliferation of Jurkat Cells Through Jun Amino-Terminal Kinase Signaling
The Natural Products Journal Editorial [Hot Topic: Stem Cells and Tissue Regeneration (Executive Guest Editor: Roberta Di Pietro)]
Current Pharmaceutical Design Drug-Induced Hypokalaemia
Current Drug Safety The Important Roles of miR-205 in Normal Physiology, Cancers and as a Potential Therapeutic Target
Current Cancer Drug Targets DNA Drug Design for Cancer Therapy
Current Pharmaceutical Design Thalidomide Derived Immunomodulatory Drugs (IMiDs) as Potential Therapeutic Agents
Current Drug Targets - Immune, Endocrine & Metabolic Disorders Prevention and Treatment of Bone Metastases
Current Pharmaceutical Design Editorial: Looking Forward to Another Successful Year
Current Cancer Drug Targets Pharmaceutical Measures to Prevent Doxorubicin-Induced Cardiotoxicity
Mini-Reviews in Medicinal Chemistry Novel Approaches to Modulate Apoptosis Resistance: Basic and Clinical Implications in the Treatment of Chronic Lymphocytic Leukemia (CLL)
Current Drug Delivery Cytotoxic Properties of Clofibrate and other Peroxisome Proliferators: Relevance to Cancer Progression
Current Medicinal Chemistry Modulation of Huntington’s Disease in Drosophila
CNS & Neurological Disorders - Drug Targets