Abstract
In silico based QSAR and pharmacophore analyses of a series of piperidine derivatives were performed in order to investigate the structural features of the derivatives responsible for FTase inhibitory activity. The results derived from the QSAR analysis show that the FTase inhibitory activity mediated by the vdW surface area features such as partial charge (PEOE_VSA and Q_VSA) and v_surf (hydrophobic integy moment) of the molecules. The positive contribution of the partial charge descriptors such as Q_VSA_FPNEG and PEOE_VSA-4 reveal that the fractional negative charge on the vdW surface of the molecules and the aqueous solubility (LogS) of the molecules are important for the FTase inhibitory activity. While the hydrophobic integy moment reveals that a clear separation between the hydrophobic and the hydrophilic region in the molecules is important with electrostatic groups (fractional negative charge) for better activity. The pharmacophore analyses of the piperidine derivatives also show that the aromatic, acceptor and donor groups on the molecule favorable for the FTase inhibitory activity.
Keywords: Farnesyltransferase, Piperidine, QSAR, vdW Surface area, Cancer, G-proteins, proteins, amino acid, enzyme, correlation coefficient
Medicinal Chemistry
Title:In silico Based Structural Analysis of Some Piperidine Analogs as Farnesyltransferase Inhibitors
Volume: 8 Issue: 5
Author(s): Narayana Subbiah Hari Narayana Moorthy, Sergio F. Sousa, Maria J. Ramos and Pedro A. Fernandes
Affiliation:
Keywords: Farnesyltransferase, Piperidine, QSAR, vdW Surface area, Cancer, G-proteins, proteins, amino acid, enzyme, correlation coefficient
Abstract: In silico based QSAR and pharmacophore analyses of a series of piperidine derivatives were performed in order to investigate the structural features of the derivatives responsible for FTase inhibitory activity. The results derived from the QSAR analysis show that the FTase inhibitory activity mediated by the vdW surface area features such as partial charge (PEOE_VSA and Q_VSA) and v_surf (hydrophobic integy moment) of the molecules. The positive contribution of the partial charge descriptors such as Q_VSA_FPNEG and PEOE_VSA-4 reveal that the fractional negative charge on the vdW surface of the molecules and the aqueous solubility (LogS) of the molecules are important for the FTase inhibitory activity. While the hydrophobic integy moment reveals that a clear separation between the hydrophobic and the hydrophilic region in the molecules is important with electrostatic groups (fractional negative charge) for better activity. The pharmacophore analyses of the piperidine derivatives also show that the aromatic, acceptor and donor groups on the molecule favorable for the FTase inhibitory activity.
Export Options
About this article
Cite this article as:
Subbiah Hari Narayana Moorthy Narayana, F. Sousa Sergio, J. Ramos Maria and A. Fernandes Pedro, In silico Based Structural Analysis of Some Piperidine Analogs as Farnesyltransferase Inhibitors, Medicinal Chemistry 2012; 8 (5) . https://dx.doi.org/10.2174/157340612802084171
DOI https://dx.doi.org/10.2174/157340612802084171 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
Call for Papers in Thematic Issues
Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
Recent Advances in the Medicinal Chemistry of Cancer
Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...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
-
Preventive Effect of Soybean on Brain Aging and Amyloid-β Accumulation: Comprehensive Analysis of Brain Gene Expression
Recent Patents on Food, Nutrition & Agriculture Azathioprine in Multiple Sclerosis
Mini-Reviews in Medicinal Chemistry Current Advances in Therapy for Metastatic Melanoma
Current Cancer Therapy Reviews CXCL3 is a Potential Target for Breast Cancer Metastasis
Current Cancer Drug Targets Impact of Probiotics and Prebiotics on Colon Cancer: Mechanistic Insights and Future Approaches
Current Cancer Therapy Reviews Nitrogen-Containing Bisphosphonates and Cancer Immunotherapy
Current Pharmaceutical Design Applications of Nanosystems to Anticancer Drug Therapy (Part II. Dendrimers, Micelles, Lipid-based Nanosystems)
Recent Patents on Anti-Cancer Drug Discovery Pyrazolopyrimidine Derivatives as Antineoplastic Agents: with a Special Focus on Thyroid Cancer
Mini-Reviews in Medicinal Chemistry Lack of Association between miR-605 rs2043556 Polymorphism and Overall Cancer Risk: A Meta-analysis of Case-control Studies
MicroRNA Signaling Intermediates (MAPK and PI3K) as Therapeutic Targets in NSCLC
Current Pharmaceutical Design Bioengineering RNA Silencing Across the Life Kingdoms
Recent Patents on Biotechnology Mass Spectrometry Characterization of Plant Phosphoproteins
Current Protein & Peptide Science Systemic Sclerosis: Clinical Manifestations
Current Rheumatology Reviews Morphological and Molecular Changes of the Myocardium After Left Ventricular Mechanical Support
Current Cardiology Reviews MutS Homologues hMSH4 and hMSH5: Genetic Variations, Functions, and Implications in Human Diseases
Current Genomics Radiolabeled Imaging Probes Targeting Angiogenesis for Personalized Medicine
Current Pharmaceutical Design Recent Development of Drug Delivery Systems for the Treatment of Asthma and Related Disorders
Recent Patents on Inflammation & Allergy Drug Discovery Small Heat Shock Proteins and Protein-Misfolding Diseases
Current Pharmaceutical Biotechnology In-Situ Hybridization as a Molecular Tool in Cancer Diagnosis and Treatment
Current Medicinal Chemistry Aptamers as Remarkable Diagnostic and Therapeutic Agents in Cancer Treatment
Current Drug Metabolism