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
-
ARRDC3 Inhibits the Progression of Human Prostate Cancer Through ARRDC3-ITGβ4 Pathway
Current Molecular Medicine Evaluation of microRNA Stability in Plasma and Serum from Healthy Dogs
MicroRNA Sperm Chromatin Protamination: An Endocrine Perspective
Protein & Peptide Letters A Review on the Monoacylglycerol Lipase: At the Interface Between Fat and Endocannabinoid Signalling
Current Medicinal Chemistry In Vitro and In Vivo Investigations into the Carbene Copper Bromide Anticancer Drug Candidate WBC4
Letters in Drug Design & Discovery Toward a Better Understanding of Pharmacokinetics of Nanomaterials
Current Pharmaceutical Design From Polypharmacology to Target Specificity: The Case of PARP Inhibitors
Current Topics in Medicinal Chemistry Type 2 Diabetes Mellitus: New Genetic Insights will Lead to New Therapeutics
Current Genomics Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism
Current Pharmaceutical Design Signal Transduction Therapy: Challenges to Clinical Trial Design
Current Signal Transduction Therapy Linking Fold, Function and Phylogeny: A Comparative Genomics View on Protein (Domain) Evolution
Current Genomics Challenges & Outcome of Thoracic Surgery in a Resource Constrained Developing African Country
Current Respiratory Medicine Reviews Patent Selections:
Recent Patents on CNS Drug Discovery (Discontinued) Biomedical Applications of Poly(Lactic Acid)
Recent Patents on Regenerative Medicine Applications of HPLC-MALDI-TOF MS/MS Phosphoproteomic Analysis in Oncological Clinical Diagnostics
Current Proteomics Immune Response Manipulation: Recombinant Immunoreceptors Endow T-Cells with Predefined Specificity
Current Pharmaceutical Design Custom DNA-Binding Proteins and Artificial Transcription Factors
Current Topics in Medicinal Chemistry Hypericin - The Facts About a Controversial Agent
Current Pharmaceutical Design Design, Optimization and Characterization of Nanostructured Lipid Carriers of Raloxifene Hydrochloride for Transdermal Delivery
Nanoscience & Nanotechnology-Asia Synthesis and Anti-Oxidant Evaluation of Some Novel Sulfa Drugs
Letters in Drug Design & Discovery