Abstract
Quantitative relationships between structure of the selected 4-chloro-2-mercapto-5-methylbenzensulfonamide derivatives and their potential anticancer activity were studied. Molecular descriptors of studied compounds were obtained with the support of Dragon software after geometry optimization using HyperChem package. Theoretically calculated parameters were used to study the relationships between structure and activity. Principal component analysis performed firstly on activity data and secondly on different kinds of molecular parameters sets revealed similar results, which allowed to divide studied set of compounds into three distinct clusters diversifying them in both structure and activity.
Keywords: Antitumor agents, 4-Chloro-2-mercapto-5-methylbenzensulfonamide derivatives, Principal component analysis (PCA), Quantitative structure-activity relationship (QSAR), arylsulfonamides, QSAR, CA inhibitors, Chemometric Evaluation, CODESSA, PCA, ADAPT, in vitro screening tests, NCI, HyperChem software
Letters in Drug Design & Discovery
Title: The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties
Volume: 9 Issue: 3
Author(s): Mariusz Belka, Lucyna Konieczna, Piotr Kawczak, Tomasz Ciesielski, Jaroslaw Slawinski and Tomasz Baczek
Affiliation:
Keywords: Antitumor agents, 4-Chloro-2-mercapto-5-methylbenzensulfonamide derivatives, Principal component analysis (PCA), Quantitative structure-activity relationship (QSAR), arylsulfonamides, QSAR, CA inhibitors, Chemometric Evaluation, CODESSA, PCA, ADAPT, in vitro screening tests, NCI, HyperChem software
Abstract: Quantitative relationships between structure of the selected 4-chloro-2-mercapto-5-methylbenzensulfonamide derivatives and their potential anticancer activity were studied. Molecular descriptors of studied compounds were obtained with the support of Dragon software after geometry optimization using HyperChem package. Theoretically calculated parameters were used to study the relationships between structure and activity. Principal component analysis performed firstly on activity data and secondly on different kinds of molecular parameters sets revealed similar results, which allowed to divide studied set of compounds into three distinct clusters diversifying them in both structure and activity.
Export Options
About this article
Cite this article as:
Belka Mariusz, Konieczna Lucyna, Kawczak Piotr, Ciesielski Tomasz, Slawinski Jaroslaw and Baczek Tomasz, The Chemometric Evaluation of Antitumor Activity of Novel Benzensulfonamide Derivatives Based on their Physiochemical Properties, Letters in Drug Design & Discovery 2012; 9 (3) . https://dx.doi.org/10.2174/157018012799129945
DOI https://dx.doi.org/10.2174/157018012799129945 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
Call for Papers in Thematic Issues
Navigating the Frontier: Probiotics' Promising Path in Combatting Viral Respiratory Infections, Spotlight on Coronaviridae.
Probiotics, well-known for their role in gut health, show promise in preventing and managing respiratory virus infections, particularly in children and at-risk populations. However, the profound influence of novel pathogenic viral RTIs such as coronaviruses has reshaped perspectives on the potential of probiotics. Despite their potential, significant gaps remain in ...read more
![](/images/wayfinder.jpg)
- 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
-
Neoplastic Conditions in the Context of HIV-1 Infection
Current HIV Research Cancer Regulator MicroRNA: Potential Relevance in Diagnosis, Prognosis and Treatment of Cancer
Current Medicinal Chemistry Application of Nanoparticles for Efficient Delivery of Quercetin in Cancer Cells
Current Medicinal Chemistry Incorporation of Targeted Agents in the Management of Patients with Advanced Gastric Cancer
Current Medicinal Chemistry Histone Acetyltransferases in Plant Development and Plasticity
Current Genomics A Closer Look at Protein Transduction Domains as a Tool in Drug Delivery
Current Nanoscience Molecular Mechanism of Aniline Induced Spleen Toxicity and Neuron Toxicity in Experimental Rat Exposure: A Review
Current Neuropharmacology Airway Remodeling: Effect of Current and Future Asthma Therapies
Current Respiratory Medicine Reviews Gliomas: New Perspectives in Diagnosis, Treatment and Prognosis
Current Topics in Medicinal Chemistry Power from the Garden: Plant Compounds as Inhibitors of the Hallmarks of Cancer
Current Medicinal Chemistry Gene Therapy Approaches for the Prevention of Restenosis
Current Vascular Pharmacology Cytosine Methyltransferases as Tumor Markers
Current Genomics Intercellular Genomic (Chromosomal) Variations Resulting in Somatic Mosaicism: Mechanisms and Consequences
Current Genomics Involvement of Metabolites and Non-coding RNAs in Diseases
Current Pharmaceutical Biotechnology Aptamer-Mediated Polymeric Vehicles for Enhanced Cell-Targeted Drug Delivery
Current Drug Targets Novel Insights into Targeting ATP-Binding Cassette Transporters for Antitumor Therapy
Current Medicinal Chemistry Human Retinoblastoma Binding Protein 9, a Serine Hydrolase Implicated in Pancreatic Cancers
Protein & Peptide Letters Antitumoral-Lipid-Based Nanoparticles: a Platform for Future Application in Osteosarcoma therapy
Current Pharmaceutical Design Physiological and Non-Redundant Functions of PKC Isotypes in T Lymphocytes
Current Immunology Reviews (Discontinued) An Intimate Alliance of DNA-Damage Response Network with Cell-Cycle Checkpoints Amid Events of Uncontrolled Cellular Proliferation: A Mini- Review
Endocrine, Metabolic & Immune Disorders - Drug Targets