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
-
Phytochemical Constituents, ChEs and Urease Inhibitions, Antiproliferative and Antioxidant Properties of Elaeagnus umbellata Thunb.
Combinatorial Chemistry & High Throughput Screening The Role of Transcription Factors in the Formation of an Arrhythmogenic Substrate in Congestive Human Heart Failure
Current Medicinal Chemistry Dermaseptins as Models for the Elucidation of Membrane-Acting Helical Amphipathic Antimicrobial Peptides
Current Pharmaceutical Biotechnology Computational and Synthetic Biology Approaches for the Biosynthesis of Antiviral and Anticancer Terpenoids from <i>Bacillus subtilis</i>
Medicinal Chemistry The Role of Transcriptome Analysis in Pre-Clinical Toxicology
Current Molecular Medicine Designing Multiple Ligands – Medicinal Chemistry Strategies and Challenges
Current Pharmaceutical Design NSCLC Structure-activity Relationship (SAR) Study of Diisothiocyanates for Antiproliferative Activity on A549 Human Non-small Cell Lung Carcinoma (NSCLC)
Letters in Organic Chemistry Exploration of Luteolin as Potential Anti-COVID-19 Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET and DFT Analysis
Letters in Drug Design & Discovery An Explicative Review on the Progress of Quinazoline Scaffold as Bioactive Agents in the Past Decade
Medicinal Chemistry State-of-the-art Tools to Elucidate the Therapeutic Potential of TAT-peptide (TP) Conjugated Repurposing Drug Against SARS-CoV-2 Spike Glycoproteins
Current Pharmaceutical Design QSAR Modeling of Histamine H3R Antagonists/inverse Agonists as Future Drugs for Neurodegenerative Diseases
Current Neuropharmacology Synthesis and Antimalarial Activity of Novel Side Chain Modified Antimalarial Agents Derived from 4-Aminoquinoline
Medicinal Chemistry Synthesis and Pharmacological Effects of the Anti-Cancer Agent 2-Methoxyestradiol
Current Pharmaceutical Design The Gastrin-Releasing Peptide Receptor (GRPR) in the Spinal Cord as a Novel Pharmacological Target
Current Neuropharmacology Efficient Chemical Synthesis of a Scutellarein Derivative Containing Morpholine Ring
Letters in Organic Chemistry Inhibitors of Serine Proteinases from Blood Coagulation Cascade - View on Current Developments
Mini-Reviews in Medicinal Chemistry Synthetic Strategies and Tactics for Oligomeric Proanthocyanidins
Current Organic Chemistry Synthesis, Characterization, Biological Evaluation and Docking of Coumarin Coupled Thiazolidinedione Derivatives and its Bioisosteres as PPARγ Agonists
Medicinal Chemistry Advanced Drug Delivery of N-Acetylcarnosine (N-Acetyl-beta-alanyl-Lhistidine), Carcinine (Beta-alanylhistamine) and L-carnosine (Beta-alanyl- L-histidine) in Targeting Peptide Compounds as Pharmacological Chaperones for Use in Tissue Engineering, Human Disease Management and Therapy: From in vitro to the Clinic
Recent Patents on Drug Delivery & Formulation Imaging Adoptive Cell Transfer Based Cancer Immunotherapy
Current Pharmaceutical Biotechnology