Abstract
The DFT-B3LYP method, with the basis set 6-31G (d, p), was employed to calculate some quantum chemical descriptors of 33 biphenyl imidazole derivatives as bombesin receptor subtype-3 agonists. The descriptors were then employed to establish a quantitative structure activity relationship (QSAR) using combination of principal component analysis (PCA) and radial basis function neural network (RBF). The statistical results indicate that the correlation coefficient (R2) and cross validation using leave-one-out were 0.968 and 0.963, respectively. To validate the predictive power of the resulting model, external validation was carried out on the test set. The results show that the PCA-RBF model has not only favorable estimation stability but also good prediction power. Furthermore, it can be concluded that the agonist activity of studied compounds toward the bombesin receptor subtype-3 depends on the electronic distribution.
Keywords: Bombesin receptor subtype-3 agonists, Density functional theory, Radial basis function neural network, QSAR, Biphenyl imidazole derivatives, Nonlinear relationship.
Letters in Drug Design & Discovery
Title:A Combined DFT and QSAR Calculations to Study Substituted Biphenyl imidazoles as Bombesin Receptor Subtype-3 Agonists
Volume: 11 Issue: 5
Author(s): Mohsen Shahlaei, Amin Nowroozi and Reza Khodarahmi
Affiliation:
Keywords: Bombesin receptor subtype-3 agonists, Density functional theory, Radial basis function neural network, QSAR, Biphenyl imidazole derivatives, Nonlinear relationship.
Abstract: The DFT-B3LYP method, with the basis set 6-31G (d, p), was employed to calculate some quantum chemical descriptors of 33 biphenyl imidazole derivatives as bombesin receptor subtype-3 agonists. The descriptors were then employed to establish a quantitative structure activity relationship (QSAR) using combination of principal component analysis (PCA) and radial basis function neural network (RBF). The statistical results indicate that the correlation coefficient (R2) and cross validation using leave-one-out were 0.968 and 0.963, respectively. To validate the predictive power of the resulting model, external validation was carried out on the test set. The results show that the PCA-RBF model has not only favorable estimation stability but also good prediction power. Furthermore, it can be concluded that the agonist activity of studied compounds toward the bombesin receptor subtype-3 depends on the electronic distribution.
Export Options
About this article
Cite this article as:
Shahlaei Mohsen, Nowroozi Amin and Khodarahmi Reza, A Combined DFT and QSAR Calculations to Study Substituted Biphenyl imidazoles as Bombesin Receptor Subtype-3 Agonists, Letters in Drug Design & Discovery 2014; 11 (5) . https://dx.doi.org/10.2174/1570180811666131203002858
DOI https://dx.doi.org/10.2174/1570180811666131203002858 |
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
-
Cancer-Specific Ligands Identified from Screening of Peptide-Display Libraries
Current Pharmaceutical Design Tribbles-Related Protein Family Members as Regulators or Substrates of the Ubiquitin-Proteasome System in Cancer Development
Current Cancer Drug Targets The New Immunosuppression: Intervention at the Dendritic Cell-T-Cell Interface
Current Drug Targets - Immune, Endocrine & Metabolic Disorders Quercetin in Cancer Treatment, Alone or in Combination with Conventional Therapeutics?
Current Medicinal Chemistry Current Biology of MTP: Implications for Selective Inhibition
Current Topics in Medicinal Chemistry Protein Phosphatase 1 and Its Complexes in Carcinogenesis
Current Cancer Drug Targets Dendritic Cell-Based Immunotherapy in Thyroid Malignancies
Current Drug Targets - Immune, Endocrine & Metabolic Disorders Drug Delivery Technologies and Stem Cells for Tissue Repair and Regeneration
Current Pharmaceutical Biotechnology Thymoquinone: Major Molecular Targets, Prominent Pharmacological Actions and Drug Delivery Concerns
Current Bioactive Compounds Preparation, characterization and <i>in vitro</i> release of zein-pectin capsules for target delivery
Current Drug Delivery Clinical Potential of VIP by Modified Pharmaco-kinetics and Delivery Mechanisms
Endocrine, Metabolic & Immune Disorders - Drug Targets Gastrointestinal Stromal Tumors: A Paradigm for Therapeutic Options in Solid Organ Tumors
Mini-Reviews in Medicinal Chemistry NADPH Oxidases NOXs and DUOXs as Putative Targets for Cancer Therapy
Anti-Cancer Agents in Medicinal Chemistry Glycogen Synthase Kinase-3 (GSK-3) Inhibitors as a New Lead for Treating Breast and Ovarian Cancer
Current Drug Targets Immune Checkpoint Regulators: A New Era Toward Promising Cancer Therapy
Current Cancer Drug Targets The Roles of the PDZ-containing Proteins Bridge-1 and PDZD2 in the Regulation of Insulin Production and Pancreatic Beta-Cell Mass
Current Protein & Peptide Science Combined Chemotherapy or Biotherapy with Jasmonates: Targeting Energy Metabolism for Cancer Treatment
Current Pharmaceutical Biotechnology Apoptosis and Autoimmune Disease
Current Medicinal Chemistry - Anti-Inflammatory & Anti-Allergy Agents Signs and Related Mechanisms of Ethanol Hepatotoxicity
Current Drug Abuse Reviews Targeted Theranostics Against Solid Cancer Using Metal Bond Milk Protein and Aptamers
Current Topics in Medicinal Chemistry