Isfahan University of Medical Sciences

Science Communicator Platform

Stay connected! Follow us on X network (Twitter):
Share this content! On (X network) By
Qsar Study of Pett Derivatives As Potent Hiv-1 Reverse Transcriptase Inhibitors Publisher Pubmed



Sabet R1 ; Fassihi A1, 2 ; Moeinifard B3
Authors
Show Affiliations
Authors Affiliations
  1. 1. Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran
  2. 2. Isfahan Pharmaceutical Sciences Research Center, 81746-73461 Isfahan, Iran
  3. 3. Department of Chemistry, Islamic Azad University, Shahreza Branch, Shahreza, Iran

Source: Journal of Molecular Graphics and Modelling Published:2009


Abstract

A series of phenylethylthiazolylthiourea (PETT) derivatives was subjected to quantitative structure-activity relationship (QSAR) analysis to find the structural requirements for ligand binding. The structural invariants used in this study were those obtained from whole molecular structures: chemical, quantum, topological, geometrical, constitutional and functional groups. Four chemometrics methods including multiple linear regressions (MLRs), factor analysis-MLR (FA-MLR), principal component regression analysis (PCRA) and partial least squares combined with genetic algorithm for variable selection (GA-PLS) were employed to make connections between structural parameters and enzyme inhibition. Using the pool of all types of calculated descriptors a QSAR model was derived for selected calibration set compounds indicating the importance of geometrical and chemical parameters on the Human Immunodeficiency Virus Type-1 (HIV-1) reverse transcriptase inhibitory activity. The results of FA-MLR analysis revealed the effects of geometrical and chemical indices on the inhibitory activity too. GA-PLS analysis showed the constitutional and geometrical indices to be the most significant parameters on inhibitory activity. A comparison between the different statistical methods employed indicated that PCRA represented superior results and it could explain and predict 74% and 79% of variances in the pIC50 data, respectively. © 2009 Elsevier Inc. All rights reserved.
Related Docs
View other Related Docs
1. Quantitative Structure-Activity Relationship Studies on 2-Amino-6-Arylsulfonylbenzonitriles As Human Immunodeficiency Viruses Type 1 Reverse Transcriptase Inhibitors Using Descriptors Obtained From Substituents and Whole Molecular Structures, Chemical Biology and Drug Design (2009)
2. Qsar Study of Antimicrobial 3-Hydroxypyridine-4-One and 3-Hydroxypyran-4-One Derivatives Using Different Chemometric Tools, International Journal of Molecular Sciences (2008)
3. Statistically Validated Qsar Study of Some Antagonists of the Human Ccr5 Receptor Using Least Square Support Vector Machine Based on the Genetic Algorithm and Factor Analysis, Medicinal Chemistry Research (2013)
4. Qsar Study of P56 Lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using Mlr and Ga-Pls, International Journal of Molecular Sciences (2008)
5. Application of Pc-Ann and Pc-Ls-Svm in Qsar of Ccr1 Antagonist Compounds: A Comparative Study, European Journal of Medicinal Chemistry (2010)
6. Qsar and Docking Analysis of A2b Adenosine Receptor Antagonists Based on Non-Xanthine Scaffold, Medicinal Chemistry Research (2015)
7. Stepwise Mlr and Pcr Qsar Study of the Pharmaceutical Activities of Antimalarial 3-Hydroxypyridinone Agents Using B3lyp/6-311++G* *Descriptors, Medicinal Chemistry Research (2013)
8. Qsar Study of Some Ccr5 Antagonists As Anti-Hiv Agents Using Radial Basis Function Neural Network and General Regression Neural Network on the Basis of Principal Components, Medicinal Chemistry Research (2012)
Experts (# of related papers)
View all Related Experts
Afshin Fassihi (34)
Lotfollah Saghaie Dehkordi (24)
Other Related Docs
9. Linear and Nonlinear Qsar Modeling of 1,3,8-Substituted-9-Deazaxanthines As Potential Selective A2bar Antagonists, Medicinal Chemistry Research (2013)
10. Comparative Quantitative Structure-Activity Relationship Study of Some 1-Aminocyclopentyl-3-Carboxyamides As Ccr2 Inhibitors Using Stepwise Mlr, Fa-Mlr, and Ga-Pls, Medicinal Chemistry Research (2012)
11. Prediction of Partition Coefficient of Some 3-Hydroxy Pyridine-4-One Derivatives Using Combined Partial Least Square Regression and Genetic Algorithm, Research in Pharmaceutical Sciences (2014)
12. A Study on Quantitative Structure-Activity Relationship and Molecular Docking of Metalloproteinase Inhibitors Based on L-Tyrosine Scaffold, DARU, Journal of Pharmaceutical Sciences (2015)
13. Validated Qsar Analysis of Some Diaryl Substituted Pyrazoles As Ccr2 Inhibitors by Various Linear and Nonlinear Multivariate Chemometrics Methods, European Journal of Medicinal Chemistry (2010)
14. A Quantitative Structure-Activity Relationship (Qsar) Study of Some Diaryl Urea Derivatives of B-Raf Inhibitors, Research in Pharmaceutical Sciences (2016)
15. Quantitative Structure Activities Relationships of Some 2-Mercaptoimidazoles As Ccr2 Inhibitors Using Genetic Algorithm-Artificial Neural Networks, Research in Pharmaceutical Sciences (2013)
16. Qsar and Docking Studies of Some 1,2,3,4-Tetrahydropyrimidines: Evaluation of Gp41 As Possible Target for Anti-Hiv-1 Activity, Medicinal Chemistry Research (2015)
17. Prediction of P38 Map Kinase Inhibitory Activity of 3, 4-Dihydropyrido [3, 2-D] Pyrimidone Derivatives Using an Expert System Based on Principal Component Analysis and Least Square Support Vector Machine, Research in Pharmaceutical Sciences (2014)
18. Identification of Novel 3-Hydroxy-Pyran-4-One Derivatives As Potent Hiv-1 Integrase Inhibitors Using in Silico Structure-Based Combinatorial Library Design Approach, Frontiers in Chemistry (2019)
19. Cytidine Derivatives As Inhibitors of Methyltransferase Enzyme, Eurasian Chemical Communications (2019)
20. Study of Cxcr4 Chemokine Receptor Inhibitors Using Qspr and Molecular Docking Methodologies, Journal of Theoretical and Computational Chemistry (2019)
21. Synthesis, Molecular Modelling and Biological Studies of 3-Hydroxy-Pyrane-4-One and 3-Hydroxy-Pyridine-4-One Derivatives As Hiv-1 Integrase Inhibitors, Medicinal Chemistry (2019)
22. Docking and Qsar Studies of Some Quinazolinone Derivatives As Possible Inhibitors of Thyrosine Kinase, Turkish Computational and Theoretical Chemistry (2022)
23. A Modeling Study of Aldehyde Inhibitors of Human Cathepsin K Using Partial Least Squares Method, Research in Pharmaceutical Sciences (2011)
24. Identification of Essential 2D and 3D Chemical Features for Discovery of the Novel Tubulin Polymerization Inhibitors, Current Topics in Medicinal Chemistry (2019)
25. Qsar Study of Some 5-Methyl/Trifluoromethoxy-1H-Indole-2,3-Dione-3- Thiosemicarbazone Derivatives As Anti-Tubercular Agents, Research in Pharmaceutical Sciences (2009)
26. A Qsar Study of Some Cyclobutenediones As Ccr1 Antagonists by Artificial Neural Networks Based on Principal Component Analysis, DARU, Journal of Pharmaceutical Sciences (2011)
27. Gp41 Inhibitory Activity Prediction of Theaflavin Derivatives Using Ligand/Structure-Based Virtual Screening Approaches, Computational Biology and Chemistry (2019)
28. The Artificial Neural Network-Based Qspr and Dft Prediction of Lipophilicity for Thioguanine, Main Group Chemistry (2022)
29. Qsar Study of Anthranilic Acid Sulfonamides As Inhibitors of Methionine Aminopeptidase-2 Using Ls-Svm and Grnn Based on Principal Components, European Journal of Medicinal Chemistry (2010)
30. Molecular Modelling Study on Pyrrolo[2,3-B]Pyridine Derivatives As C-Met Kinase Inhibitors: A Combined Approach Using Molecular Docking, 3D-Qsar Modelling and Molecular Dynamics Simulation, Molecular Simulation (2020)
31. Protein Kinase Inhibitors’ Classification Using K-Nearest Neighbor Algorithm, Computational Biology and Chemistry (2020)
32. Qsar Analysis for Some Diaryl-Substituted Pyrazoles As Ccr2 Inhibitors by Ga-Stepwise Mlr, Chemical Biology and Drug Design (2011)
33. In Silico Screening for Novel Tyrosine Kinase Inhibitors With Oxindole Scaffold As Anti-Cancer Agents: Design, Qsar Analysis, Molecular Docking and Admet Studies, Journal of Computational Biophysics and Chemistry (2022)
34. Homology Modeling of Human Ccr5 and Analysis of Its Binding Properties Through Molecular Docking and Molecular Dynamics Simulation, Biochimica et Biophysica Acta - Biomembranes (2011)
35. Cytidine Derivatives As Inhibitors of Methyltransferase Enzyme, Eurasian Chemical Communications (2020)
36. Synthesis, Molecular Docking and Molecular Dynamics Simulation of 2- Thioxothiazolidin-4-One Derivatives Against Gp41, Current HIV Research (2020)
37. Qsar Study of Isatin Analogues As in Vitro Anti-Cancer Agents, European Journal of Medicinal Chemistry (2010)
38. In Silico Design of Novel Fak Inhibitors Using Integrated Molecular Docking, 3D-Qsar and Molecular Dynamics Simulation Studies, Journal of Biomolecular Structure and Dynamics (2022)
39. Design, Synthesis, and Anti-Hiv-1 Evaluation of a Novel Series of 1,2,3,4-Tetrahydropyrimidine-5-Carboxylic Acid Derivatives, Chemistry and Biodiversity (2018)
40. Qsar Study of Anthranilic Acid Sulfonamides As Methionine Aminopeptidase-2 Inhibitors, Monatshefte fur Chemie (2012)
41. Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent Hiv-1 Protease Inhibitor, Iranian Journal of Pharmaceutical Research (2015)
42. Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies, Journal of Enzyme Inhibition and Medicinal Chemistry (2013)
43. Application of an Expert System Based on Genetic Algorithm-Adaptive Neuro-Fuzzy Inference System (Ga-Anfis) in Qsar of Cathepsin K Inhibitors, Expert Systems with Applications (2012)
44. Computer-Aided Design of Novel Antibacterial 3-Hydroxypyridine-4-Ones: Application of Qsar Methods Based on the Molmap Approach, Journal of Computer-Aided Molecular Design (2012)
45. Application of Partial Least Squares and Radial Basis Function Neural Networks in Multivariate Imaging Analysis-Quantitative Structure Activity Relationship: Study of Cyclin Dependent Kinase 4 Inhibitors, Journal of Molecular Graphics and Modelling (2010)