Abstract
The analysis of the influence of molecular features which can be extracted from the simplified molecular input line entry system (SMILES) and involved in the process of the building up of a series of QSAR models (with different splits into training and test sets) by means of the CORAL software for mutagenicity and anticancer activity has been performed. The presence of nitrogen (sp3) is favorable for decrease of the both endpoints; the presence of only one ring is also promotor for decrease of the both endpoints; however the presence of two or three rings is favorable for increase of mutagenicity and decrease of anticancer activity. These findings provide useful criteria for further experimental and computational studies in the search for new anticancer agents.
Keywords: Anticancer activity, Mutagenicity, QSAR, SMILES, Validation, CORAL software, polymer film, anticancer agents, molecular, Monte Carlo optimization.
Anti-Cancer Agents in Medicinal Chemistry
Title:Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents
Volume: 12 Issue: 7
Author(s): Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska and Jerzy Leszczynski
Affiliation:
Keywords: Anticancer activity, Mutagenicity, QSAR, SMILES, Validation, CORAL software, polymer film, anticancer agents, molecular, Monte Carlo optimization.
Abstract: The analysis of the influence of molecular features which can be extracted from the simplified molecular input line entry system (SMILES) and involved in the process of the building up of a series of QSAR models (with different splits into training and test sets) by means of the CORAL software for mutagenicity and anticancer activity has been performed. The presence of nitrogen (sp3) is favorable for decrease of the both endpoints; the presence of only one ring is also promotor for decrease of the both endpoints; however the presence of two or three rings is favorable for increase of mutagenicity and decrease of anticancer activity. These findings provide useful criteria for further experimental and computational studies in the search for new anticancer agents.
Export Options
About this article
Cite this article as:
A. Toropov Andrey, P. Toropova Alla, Benfenati Emilio, Gini Giuseppina, Leszczynska Danuta and Leszczynski Jerzy, Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents, Anti-Cancer Agents in Medicinal Chemistry 2012; 12 (7) . https://dx.doi.org/10.2174/187152012802650255
DOI https://dx.doi.org/10.2174/187152012802650255 |
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 Extracellular Signal-Regulated Kinase Inhibitors
Current Topics in Medicinal Chemistry Editorial [Hot Topic: Carbonic Anhydrases: Again, and Again, and Again (Executive Editor: Claudiu T. Supuran)]
Current Pharmaceutical Design Editorial (Hot Topic: Complexity against Complexity: Multitarget Drugs)
Current Medicinal Chemistry Gold Nanoparticles in Cancer Therapy: Efficacy, Biodistribution, and Toxicity
Current Pharmaceutical Design Novel Selective Histone Deacetylase 6 (HDAC6) Inhibitors: A Patent Review (2016-2019)
Recent Patents on Anti-Cancer Drug Discovery Chromene, Quinoline Hybrids as Potential Anti-Cancer Agents: A Novel and Distinct Approach for the Synthesis of Quinoline Derivatives
Letters in Organic Chemistry Investigating the Therapeutic Effects of Alginate Nanogel Co-loaded with Gold Nanoparticles and Cisplatin on U87-MG Human Glioblastoma Cells
Anti-Cancer Agents in Medicinal Chemistry Dietary Habits of Mongolian People, and Their Influence on Lifestyle-Related Diseases and Early Aging
Current Aging Science Histone Deacetylase Inhibitors in Tumor Immunotherapy
Current Medicinal Chemistry Significance of miR-15a-5p and CNKSR3 as Novel Prognostic Biomarkers in Non-Small Cell Lung Cancer
Anti-Cancer Agents in Medicinal Chemistry Dietary and Lifestyle Factors and Breast Cancer Risk
Current Nutrition & Food Science Progress in Developing Amphiphilic Cyclodextrin-Based Nanodevices for Drug Delivery
Current Topics in Medicinal Chemistry Gene Electrotransfer to Skin; Review of Existing Literature and Clinical Perspectives
Current Gene Therapy Sulfonamides as Potential Bioactive Scaffolds
Current Organic Chemistry Quantitative Structure-Wavelength Relationship Modeling of Porphin -Derivative Photosensitizers
Combinatorial Chemistry & High Throughput Screening Interfering with Hedgehog Pathway: New Avenues for Targeted Therapy in Rhabdomyosarcoma
Current Drug Targets The Cytoskeleton as a Therapeutic Target in Childhood Acute Leukemia:Obstacles and Opportunities
Current Drug Targets Telomerase Inhibitors: Potential Anticancer Agents
Mini-Reviews in Organic Chemistry Genomics of Addiction
Current Psychiatry Reviews Preventing Type 2 Diabetes Mellitus: Room for Residual Risk Reduction After Lifestyle Changes?
Current Pharmaceutical Design