Abstract
With a view to the rational design of a series of selected 42 substituted 1,3-diaryl propenone derivatives, quantitative structure-activity relationship (QSAR) models have been developed for the prediction of antimalarial activities against chloroquine-resistant strain of Plasmodium falciparum (W2). The statistically significant 2D-QSAR model having r2 = 0.7518 and q2 = 0.6628 with pred_r2 = 0.7189 was developed by GA-PLS and best Group based QSAR (GQSAR) model having r2 = 0.7890 and q2 = 0.7043 with pred_r2 = 0.7297 was developed by SW-MLR method. The three-point pharmacophore hypothesis yielded a 3D-QSAR model with good PLS statistics results (r2 = 0.985, Q2 ext = 0.967, F = 312.7, rpret 2 = 0.969, SD = 0.059, RMSE = 0.083, Pearson-R = 0.996). The results of 2D-QSAR, GQSAR and atom-based 3D-QSAR studies give detailed structural insights as well as highlights important binding features of these substituted 1,3-diaryl propenone derivatives as antimalarial agents which can provide guidance for the rational design of novel potent P. falciparum growth inhibitors.
Keywords: Antimalarial agents, Chalcones, 1,3-Diaryl Propenone, QSAR, VLife MDS, Pharmacophore, Plasmodium falciparum, chloroquine-resistant, enzyme targets, pharmacophore box, Schrodinger suite, Chalcone, Merck Molecular Force Field, potential antimalarial activity, randomization, AveragePotential
Letters in Drug Design & Discovery
Title: QSAR Studies of Some Substituted 1,3-Diaryl Propenone Derivatives as Plasmodium falciparum Growth Inhibitors
Volume: 9 Issue: 2
Author(s): Nitendra K. Sahu, Sanjaykumar B. Bari and D. V. Kohli
Affiliation:
Keywords: Antimalarial agents, Chalcones, 1,3-Diaryl Propenone, QSAR, VLife MDS, Pharmacophore, Plasmodium falciparum, chloroquine-resistant, enzyme targets, pharmacophore box, Schrodinger suite, Chalcone, Merck Molecular Force Field, potential antimalarial activity, randomization, AveragePotential
Abstract: With a view to the rational design of a series of selected 42 substituted 1,3-diaryl propenone derivatives, quantitative structure-activity relationship (QSAR) models have been developed for the prediction of antimalarial activities against chloroquine-resistant strain of Plasmodium falciparum (W2). The statistically significant 2D-QSAR model having r2 = 0.7518 and q2 = 0.6628 with pred_r2 = 0.7189 was developed by GA-PLS and best Group based QSAR (GQSAR) model having r2 = 0.7890 and q2 = 0.7043 with pred_r2 = 0.7297 was developed by SW-MLR method. The three-point pharmacophore hypothesis yielded a 3D-QSAR model with good PLS statistics results (r2 = 0.985, Q2 ext = 0.967, F = 312.7, rpret 2 = 0.969, SD = 0.059, RMSE = 0.083, Pearson-R = 0.996). The results of 2D-QSAR, GQSAR and atom-based 3D-QSAR studies give detailed structural insights as well as highlights important binding features of these substituted 1,3-diaryl propenone derivatives as antimalarial agents which can provide guidance for the rational design of novel potent P. falciparum growth inhibitors.
Export Options
About this article
Cite this article as:
K. Sahu Nitendra, B. Bari Sanjaykumar and V. Kohli D., QSAR Studies of Some Substituted 1,3-Diaryl Propenone Derivatives as Plasmodium falciparum Growth Inhibitors, Letters in Drug Design & Discovery 2012; 9 (2) . https://dx.doi.org/10.2174/157018012799079644
DOI https://dx.doi.org/10.2174/157018012799079644 |
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
-
A Novel Work on Analyzing STRESS and Depression level of Indian
Population During COVID-19
Recent Advances in Computer Science and Communications Biology and Medicinal Chemistry Approaches Towards Various Apoptosis Inducers
Anti-Cancer Agents in Medicinal Chemistry An Overview on Different Classes of Viral Entry and Respiratory Syncitial Virus (RSV) Fusion Inhibitors
Current Medicinal Chemistry Heterocyclic Scaffolds for the Treatment of Alzheimer’s Disease
Current Pharmaceutical Design Recent Developments in the Medicinal Chemistry and Therapeutic Potential of Dihydroorotate Dehydrogenase (DHODH) Inhibitors
Mini-Reviews in Medicinal Chemistry Cytotoxic and Anticancer Activities of Isatin and Its Derivatives: A Comprehensive Review from 2000-2008
Anti-Cancer Agents in Medicinal Chemistry Message from the President of Emirates Medical Association
New Emirates Medical Journal Computational Approach to Combat COVID-19 Infection: Emerging Tools for Accelerating Drug Research
Current Drug Discovery Technologies Non-Covalent Cathepsin K Inhibitors for the Treatment of Osteoporosis
Current Topics in Medicinal Chemistry Medicinal Research Progress of Natural Coumarin and its Derivatives
The Natural Products Journal COVID-19: Potential Repurposing Drugs
Infectious Disorders - Drug Targets Novel Strategies for the Treatment of Asthma
Recent Patents on Inflammation & Allergy Drug Discovery Prediction of Small Molecules Metabolic Pathways Based on Functional Group Composition
Protein & Peptide Letters Small Molecule Antagonists of the CXCR2 and CXCR1 Chemokine Receptors as Therapeutic Agents for the Treatment of Inflammatory Diseases
Current Topics in Medicinal Chemistry The Potential of Milk-Derived Exosomes for Drug Delivery
Current Drug Delivery Ring-Fused Thiadiazines as Core Structures for the Development of Potent AMPA Receptor Potentiators
Current Medicinal Chemistry Synthesis and Antimicrobial Activity of N,N-Bis(2-hydroxylbenzyl)-1,2- ethanediamine Derivatives
Letters in Drug Design & Discovery Utilities of Some Carbon Nucleophiles in Heterocyclic Synthesis
Current Organic Chemistry Rheumatologic Aspects of the COVID-19 Pandemic: A Practical Resource for Physicians in Kuwait and the Gulf region as Recommended by the Kuwait Association of Rheumatology
Current Rheumatology Reviews Targeting Cancer: The Challenges and Successes of Structure-Based Drug Design Against the Human Purinome
Current Topics in Medicinal Chemistry