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
-
The Association of Collagenase with Human Diseases and its Therapeutic Potential in Overcoming them
Current Biotechnology Analysis of Clinicopathological Characteristics and Prognosis of 1425 Primary Breast Cancer Patients in Eastern Guangdong, China
Current Signal Transduction Therapy New and Under Explored Epigenetic Modulators in Search of New Paradigms
Medicinal Chemistry Prophylactic Vaccine Approach for Colon and Pancreatic Cancers: Present and Future
Current Medicinal Chemistry Clonetics
Current Drug Metabolism Phytochemical Screening, Antiproliferative and Antioxidant Properties of Various Extracts from Endemic Origanum acutidens
Combinatorial Chemistry & High Throughput Screening Pro-Inflammatory Cytokines and their Actions on the Metabolic Disturbances Associated with Cancer: Implications in Cachexia
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Epigenetic Regulation of Epithelial to Mesenchymal Transition
Current Cancer Drug Targets Use of Analogs of Peptide Hormones Conjugated to Cytotoxic Radicals for Chemotherapy Targeted to Receptors on Tumors
Current Drug Delivery Adopting Network Pharmacology for Cancer Drug Discovery
Current Drug Discovery Technologies Diagnosis and Treatment of Paraneoplastic Neurological Syndromes
Current Clinical Pharmacology Alcohol Addiction: A Molecular Biology Perspective
Current Medicinal Chemistry Genetic Markers of the Host to Predict the Efficacy of Colorectal Cancer Targeted Therapy
Current Medicinal Chemistry Review of Selected Patents for Cancer Therapy Targeting Tumor Angiogenesis
Recent Patents on Anti-Cancer Drug Discovery Fcγ Receptor 1 (CD64), a Target Beyond Cancer
Current Pharmaceutical Design Src Family Kinases: Potential Targets for the Treatment of Human Cancer and Leukemia
Current Pharmaceutical Design Editorial (Thematic Issue: Thyroid Cancer in Children and Adolescents)
Current Pediatric Reviews Cdc20: A Potential Novel Therapeutic Target for Cancer Treatment
Current Pharmaceutical Design Efficacy of High-Dose Vitamin D Supplementation in the Critically Ill Patients
Inflammation & Allergy - Drug Targets (Discontinued) Small Non-Coding RNAs as Novel Therapeutics
Current Molecular Medicine