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 |
- 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
-
NOX3-Targeted Therapies for Inner Ear Pathologies
Current Pharmaceutical Design Lycopene Protects Liver Against Ulcerative Colitis
Current Drug Therapy Mitochondrial Permeability Transition as Target of Anticancer Drugs
Current Pharmaceutical Design Coagulation Disorders in Acute Lung Injury
Current Respiratory Medicine Reviews Is the Epithelial-to-Mesenchymal Transition Clinically Relevant for the Cancer Patient?
Current Pharmaceutical Biotechnology Patent Selections:
Recent Patents on CNS Drug Discovery (Discontinued) Radiolabeled Probes Targeting G-Protein-Coupled Receptors for Personalized Medicine
Current Pharmaceutical Design Surfactant Protein A - From Genes to Human Lung Diseases
Current Medicinal Chemistry Src Family Kinases as Regulators of Angiogenesis: Therapeutic Implications
Current Cancer Therapy Reviews Salvianolic Acid A Attenuates Cell Apoptosis, Oxidative Stress, Akt and NF-κB Activation in Angiotensin-II Induced Murine Peritoneal Macrophages
Current Pharmaceutical Biotechnology Emerging Therapeutic Approaches Multi-Targeting Receptor Tyrosine Kinases and G Protein-Coupled Receptors in Cardiovascular Disease
Cardiovascular & Hematological Agents in Medicinal Chemistry Stearoyl-CoA Desaturase: A Vital Checkpoint in the Development and Progression of Obesity
Endocrine, Metabolic & Immune Disorders - Drug Targets Dendritic Cells in Pathogenesis of COPD
Current Pharmaceutical Design The Ultrasonographic Diagnosis of Polycystic Ovary Syndrome
Current Medical Imaging Editorial [Hot Topic :Current Advances In Therapeutic Applications of Nuclear Receptors (Guest Editor: Stefano Fiorucci)]
Current Topics in Medicinal Chemistry Anti-hyperglycemic Properties of a Purified Proteinaceous Protease Inhibitor from Macrotyloma Uniflorum Seeds
Current Topics in Medicinal Chemistry Role of Dietary Polyphenols in Attenuating Brain Edema and Cell Swelling in Cerebral Ischemia
Recent Patents on CNS Drug Discovery (Discontinued) Reduction of Breast Cancer Relapses with Perioperative Non-Steroidal Anti-Inflammatory Drugs: New Findings and a Review
Current Medicinal Chemistry Purine Derivatives as Ligands for A3 Adenosine Receptors
Current Topics in Medicinal Chemistry Thyroid Hormone Treatment for Differentiated Thyroid Carcinoma: What Drug, How Long, What Dose?
Current Cancer Therapy Reviews