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 |
- 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
-
Anti-Inflammatory and Anti-Neoplastic Actions of Resveratrol
Current Nutrition & Food Science Synergistic Interaction of Telomerase-Specific Oncolytic Virotherapy and Chemotherapeutic Agents for Human Cancer
Current Pharmaceutical Biotechnology HPV Viral Activity by mRNA-HPV Molecular Analysis to Screen the Transforming Infections in Precancer Cervical Lesions
Current Pharmaceutical Biotechnology Tumoricidal and Anti-Angiogenic Actions of Gamma-Linolenic Acid and Its Derivatives
Current Pharmaceutical Biotechnology Commercially Available, FDA-approved Epigenetic Modifiers As Therapeutic Agents in Bacterial Infection
Clinical Anti-Inflammatory & Anti-Allergy Drugs (Discontinued) MicroRNAs: Modulators of Cell Identity, and their Applications in Tissue Engineering
MicroRNA Inhibition of PI3K/Akt Signaling: An Emerging Paradigm for Targeted Cancer Therapy
Current Medicinal Chemistry - Anti-Cancer Agents Heat Shock Proteins: A Potential Anticancer Target
Current Drug Targets Tamoxifen and its New Derivatives in Cancer Research
Recent Patents on Anti-Cancer Drug Discovery Neurotrophic Factor Treatment After Spinal Root Avulsion Injury
Central Nervous System Agents in Medicinal Chemistry Potential Utilization of Bystander / Abscopal-Mediated Signal Transduction Events in the Treatment of Solid Tumors
Current Signal Transduction Therapy Aptamer-Mediated Polymeric Vehicles for Enhanced Cell-Targeted Drug Delivery
Current Drug Targets Measles Virus Induced Immunosuppression: Targets and Effector Mechanisms
Current Molecular Medicine Aberrant DNA Methylation and Prostate Cancer
Current Genomics MDM2-p53 Interaction in Paediatric Solid Tumours: Preclinical Rationale, Biomarkers and Resistance
Current Drug Targets Oxidative Stress in Tumor Angiogenesis - Therapeutic Targets
Current Pharmaceutical Design SUBJECT INDEX TO VOLUME 1
Current Pharmaceutical Biotechnology TGFß, a Potent Regulator of Tumor Microenvironment and Host Immune Response, Implication for Therapy
Current Molecular Medicine Inhibition of Transcription Factors by Plant-Derived Compounds and their Implications in Inflammation and Cancer
Current Pharmaceutical Design Modulation of Cellular Function by TAT Mediated Transduction of Full Length Proteins
Current Protein & Peptide Science