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
-
n-3 Polyunsaturated Fatty Acids and the Prevention of Colorectal Cancer: Molecular Mechanisms Involved
Current Medicinal Chemistry Chronic Diseases and COVID-19: A Review
Endocrine, Metabolic & Immune Disorders - Drug Targets Protein Kinase B/AKT and Focal Adhesion Kinase: Two Close Signaling Partners in Cancer
Anti-Cancer Agents in Medicinal Chemistry Pharmacological Activation of Protein Phosphatase 2 A (PP2A): A Novel Strategy to Fight Against Human Malignancies?
Current Medicinal Chemistry The Management of Membranous Glomerulopathy in Allogeneic Stem Cells Transplantation: Updated Literature
Cardiovascular & Hematological Agents in Medicinal Chemistry Stem Cells: In Sickness and in Health
Current Stem Cell Research & Therapy Novel Antigen Targets for Immunotherapy of Acute Myeloid Leukemia
Current Drug Targets siRNA-Mediated Knock-Down of P-Glycoprotein Expression Reveals Distinct Cellular Disposition of Anticancer Tyrosine Kinases Inhibitors
Drug Metabolism Letters Regulatory Approaches to Nonclinical Reproductive Toxicity Testing of Anti-Cancer Drugs
Anti-Cancer Agents in Medicinal Chemistry Insects Antiviral and Anticancer Peptides: New Leads for the Future?
Protein & Peptide Letters Targeting Mitochondria in Fighting Cancer
Current Pharmaceutical Design The Influence of Traumatic Lumbar Puncture (TLP) on Outcome of Pediatric Patients
Current Pediatric Reviews Evaluating Treatment Response of Chronic Myeloid Leukemia: Emerging Science and Technology
Current Cancer Drug Targets The Genus Glycosmis [Rutaceae]: A Comprehensive Review on its Phytochemical and Pharmacological Perspectives
The Natural Products Journal Locked Nucleic Acid Holds Promise in the Treatment of Cancer
Current Pharmaceutical Design ROCK Inhibitors as Emerging Therapeutic Candidates for Sarcomas
Current Cancer Drug Targets MYC-mediated Synthetic Lethality for Treatment of Hematological Malignancies
Current Cancer Drug Targets Prediction of Cancer Rescue p53 Mutants In Silico Using Naïve Bayes Learning Methodology
Protein & Peptide Letters Overview of Brain Tumor Stem Cells – Implications for Treatment
Current Signal Transduction Therapy Preface [Hot Topic: Marine Natural Products (Guest Editor: Vassilios Roussis)]
Current Medicinal Chemistry