Isfahan University of Medical Sciences

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Faculty Members have conducted research related to the Implementation of Docking, Molecular Dynamics and Free Energy to Investigate Drug Potency of Novel Bcr-Ablt315i Inhibitors As an Alternative to Ponatinib
Lotfollah Saghaie Dehkordi
Lotfollah Saghaie Dehkordi

Professor of Pharmaceutical Chemistry

Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences

Isfahan University of Medical Sciences

All Documents
1. New 3-Hydroxypyridine-4-One Analogues: Their Synthesis, Antimicrobial Evaluation, Molecular Docking, and in Silico Adme Prediction, Medicinal Chemistry (2024)
2. Synthesis, Biological Evaluation, Molecular Docking, Md Simulation and Dft Analysis of New 3-Hydroxypyridine-4-One Derivatives As Anti-Tyrosinase and Antioxidant Agents, Heliyon (2024)
3. Synthesis of Some Benzothiazole Derivatives Based on 3-Hydroxypyridine-4-One and Benzaldehyde and Evaluation of Their Β-Amyloid Aggregation Inhibition Using Both Experimental Methods and Molecular Dynamic Simulation, Chemistry and Biodiversity (2023)
4. Synthesis, Antimicrobial Evaluation, Molecular Docking, and Adme Studies of Some Novel 3-Hydroxypyridine-4-One Derivatives, ChemistrySelect (2023)
5. Binuclear Platinum(Ii) Complexes Bearing Various Bridging 1,1′-Diphosphinoferrocene Ligands As Potential Anticancer Agents: Synthesis and Biological Evaluation, New Journal of Chemistry (2022)
6. Design, Synthesis, and Cytotoxicity Evaluation of Novel Indole-Acylhydrazone Derivatives of 4-Pyridinone As Potential Histone Deacetylase-2 Inhibitors, Research in Pharmaceutical Sciences (2022)
7. Design, Synthesis, in Silico Studies, and Antiproliferative Evaluations of Novel Indolin-2-One Derivatives Containing 3-Hydroxy-4-Pyridinone Fragment, Bioorganic and Medicinal Chemistry Letters (2022)
8. 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)
9. Sb(V) Kaempferol and Quercetin Derivative Complexes: Synthesis, Characterization and Antileishmanial Activities, Iranian Journal of Pharmaceutical Research (2022)
10. Synthesis, Characterization, Molecular Docking, Antimalarial, and Antiproliferative Activities of Benzyloxy-4-Oxopyridin Benzoate Derivatives, Research in Pharmaceutical Sciences (2022)
11. Design and Synthesis of Novel Pyrazole-Phenyl Semicarbazone Derivatives As Potential Α-Glucosidase Inhibitor: Kinetics and Molecular Dynamics Simulation Study, International Journal of Biological Macromolecules (2021)
12. Design and Synthesis of Novel Pyrazole-Phenyl Semicarbazone Derivatives As Potential Α-Glucosidase Inhibitor: Kinetics and Molecular Dynamics Simulation Study, International Journal of Biological Macromolecules (2021)
13. Design and Synthesis of Novel Quinazolinone-Pyrazole Derivatives As Potential Α-Glucosidase Inhibitors: Structure-Activity Relationship, Molecular Modeling and Kinetic Study, Bioorganic Chemistry (2021)
14. Design and Synthesis of Novel Quinazolinone-Pyrazole Derivatives As Potential Α-Glucosidase Inhibitors: Structure-Activity Relationship, Molecular Modeling and Kinetic Study, Bioorganic Chemistry (2021)
15. Design, Synthesis, Biological Evaluation, and Molecular Modeling Studies of Pyrazole-Benzofuran Hybrids As New Α-Glucosidase Inhibitor, Scientific Reports (2021)
16. Design, Synthesis, Biological Evaluation, and Molecular Modeling Studies of Pyrazole-Benzofuran Hybrids As New Α-Glucosidase Inhibitor, Scientific Reports (2021)
17. Synthesis and Antiplatelet Activity Evaluation of a Group of Novel Ethyl Acetoacetate Phenylhydrazone Derivatives, Iranian Journal of Pharmaceutical Research (2021)
18. Synthesis, Antioxidant Activity, and Density Functional Theory Study of Some Novel 4-[(Benzo[D]Thiazol-2-Ylimino)Methyl]Phenol Derivatives: A Comparative Approach for the Explanation of Their Radical Scavenging Activities, Research in Pharmaceutical Sciences (2021)
19. Synthesis and Comparison of Anti-Leishmania Major Activity of Antimony and Iron Complexes of 3-Hydroxypyran-4-One and 3-Hydroxypyridine-4-One As Bi-Dentate Ligands, Journal of Reports in Pharmaceutical Sciences (2020)
20. Synthesis and Evaluation of Antioxidant Activity of Some Novel Hydroxypyridinone Derivatives: A Dft Approach for Explanation of Their Radical Scavenging Activity, Research in Pharmaceutical Sciences (2020)
21. Synthesis, Anti-Hiv-1 and Antiproliferative Evaluation of Novel 4-Nitroimidazole Derivatives Combined With 5-Hydroxy-4-Pyridinone Moiety, Journal of Molecular Structure (2020)
22. Anti-Cancer, Anti-Oxidant and Molecular Docking Studies of Thiosemicarbazone Indole-Based Derivatives, Research on Chemical Intermediates (2019)
23. Anti-Cancer, Anti-Oxidant and Molecular Docking Studies of Thiosemicarbazone Indole-Based Derivatives, Research on Chemical Intermediates (2019)
24. Design and Synthesis of Novel Cytotoxic Indole-Thiosemicarbazone Derivatives: Biological Evaluation and Docking Study, Chemistry and Biodiversity (2019)
25. Design and Synthesis of Novel Cytotoxic Indole-Thiosemicarbazone Derivatives: Biological Evaluation and Docking Study, Chemistry and Biodiversity (2019)
26. Evaluation of the Cytotoxic Effect of Hydroxypyridinone Derivatives on Hct116 and Sw480 Colon Cancer Cell Lines, Pharmaceutical Chemistry Journal (2019)
27. Gp41 Inhibitory Activity Prediction of Theaflavin Derivatives Using Ligand/Structure-Based Virtual Screening Approaches, Computational Biology and Chemistry (2019)
28. Identification of Essential 2D and 3D Chemical Features for Discovery of the Novel Tubulin Polymerization Inhibitors, Current Topics in Medicinal Chemistry (2019)
29. Identification of Essential 2D and 3D Chemical Features for Discovery of the Novel Tubulin Polymerization Inhibitors, Current Topics in Medicinal Chemistry (2019)
30. 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)
31. New Thiosemicarbazide-1,2,3-Triazole Hybrids As Potent Α-Glucosidase Inhibitors: Design, Synthesis, and Biological Evaluation, Journal of Molecular Structure (2019)
32. New Thiosemicarbazide-1,2,3-Triazole Hybrids As Potent Α-Glucosidase Inhibitors: Design, Synthesis, and Biological Evaluation, Journal of Molecular Structure (2019)
33. Preparation of Some Novel Imidazopyridine Derivatives of Indole As Anticancer Agents: One-Pot Multicomponent Synthesis, Biological Evaluation and Docking Studies, Research on Chemical Intermediates (2019)
34. Preparation of Some Novel Imidazopyridine Derivatives of Indole As Anticancer Agents: One-Pot Multicomponent Synthesis, Biological Evaluation and Docking Studies, Research on Chemical Intermediates (2019)
35. Recent Advances in the Design and Development of Non-Nucleoside Reverse Transcriptase Inhibitor Scaffolds, ChemMedChem (2019)
36. Structure–Activity Relationship of Polyamine Conjugates for Uptake Via Polyamine Transport System, Structural Chemistry (2019)
37. Synthesis and Antiproliferative Evaluation of Some Iron Chelators As Polyamine Transporter Targeting Agents, Canadian Journal of Chemistry (2019)
38. 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)
39. Trace Determination of Iron in Real Waters and Fruit Juice Samples Using Rapid Method: Optimized Dispersive Liquid-Liquid Microextraction With Synthesized Nontoxic Chelating Agent, Biological Trace Element Research (2019)
40. 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)
41. Hiv-1 Entry Inhibitors: A Review of Experimental and Computational Studies, Chemistry and Biodiversity (2018)
42. Hiv-1 Entry Inhibitors: A Review of Experimental and Computational Studies, Chemistry and Biodiversity (2018)
43. Novel Catechol Derivatives of Arylimidamides As Antileishmanial Agents, Chemistry and Biodiversity (2018)
44. Optimization of a Methodology for Determination of Iron Concentration in Aqueous Samples Using a Newly Synthesized Chelating Agent in Dispersive Liquid-Liquid Microextraction, Food Chemistry (2018)
45. Synthesis and Antileishmanial Activity of Antimony (V) Complexes of Hydroxypyranone and Hydroxypyridinone Ligands, Research in Pharmaceutical Sciences (2018)
46. Anti-Hiv-1 Activity Prediction of Novel Gp41 Inhibitors Using Structure-Based Virtual Screening and Molecular Dynamics Simulation, Molecular Informatics (2017)
47. Biologically Active Heterocyclic Hybrids Based on Quinazolinone, Benzofuran and Imidazolium Moieties: Synthesis, Characterization, Cytotoxic and Antibacterial Evaluation, Chemistry and Biodiversity (2017)
48. Quantum Mechanical/Molecular Mechanical and Docking Study of the Novel Analogues Based on Hybridization of Common Pharmacophores As Potential Anti-Breast Cancer Agents, Research in Pharmaceutical Sciences (2017)
49. Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel 4-[4-Arylpyridin-1(4H)-Yl]Benzoic Acid Derivatives As Anti-Hiv-1 Agents, Chemistry and Biodiversity (2017)
50. Synthesis, Characterization, Molecular Docking Studies and Biological Evaluation of Some Novel Hybrids Based on Quinazolinone, Benzofuran and Imidazolium Moieties As Potential Cytotoxic and Antimicrobial Agents, Iranian Journal of Basic Medical Sciences (2017)
51. Synthesis and Evaluation of the Complex-Forming Ability of Hydroxypyranones and Hydroxypyridinones With Ni (Ii) As Possible Inhibitors for Urease Enzyme in Helicobacter Pylori, Research in Pharmaceutical Sciences (2016)
52. Design, Synthesis and Anti-Hiv-1 Evaluation of a Series of 5-Hydroxypyridine-4-One Derivatives As Possible Integrase Inhibitors, Medicinal Chemistry Research (2015)
53. Docking Studies of Some 5-Hydroxypyridine-4-One Derivatives: Evaluation of Integrase and Ribonuclease H Domain of Reverse Transcriptase As Possible Targets for Anti-Hiv-1 Activity, Medicinal Chemistry Research (2015)
54. Evaluation of the Intestinal Absorption of Maltol-Zn and Ethyl Maltol-Zn Complexes in Rat, Journal of Reports in Pharmaceutical Sciences (2015)
55. Insights Into the Human A1 Adenosine Receptor From Molecular Dynamics Simulation: Structural Study in the Presence of Lipid Membrane, Medicinal Chemistry Research (2015)
56. Qsar and Docking Analysis of A2b Adenosine Receptor Antagonists Based on Non-Xanthine Scaffold, Medicinal Chemistry Research (2015)
57. 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)
58. 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)
59. Synthesis of Polymers Containing 3-Hydroxypyridin-4-One Bidentate Ligands for Treatment of Iron Overload, Research in Pharmaceutical Sciences (2015)
60. Formulation and Pharmaceutical Evaluation of Ferric-Maltol Floating Table, Journal of Reports in Pharmaceutical Sciences (2014)
61. 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)
62. 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)
63. Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies, Journal of Enzyme Inhibition and Medicinal Chemistry (2013)
64. Hydroxypyridinone Derivatives: Synthesis and Cytotoxic Evaluation, Journal of Reports in Pharmaceutical Sciences (2013)
65. Linear and Nonlinear Qsar Modeling of 1,3,8-Substituted-9-Deazaxanthines As Potential Selective A2bar Antagonists, Medicinal Chemistry Research (2013)
66. Quantitative Structure Activities Relationships of Some 2-Mercaptoimidazoles As Ccr2 Inhibitors Using Genetic Algorithm-Artificial Neural Networks, Research in Pharmaceutical Sciences (2013)
67. Simultaneous Spectrophotometric Determination of Amlodipine and Metoprolol by Principal Component Regression Multivariate Calibration and Comparison With Hplc, Journal of Reports in Pharmaceutical Sciences (2013)
68. 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)
69. Synthesis and Tyrosinase Inhibitory Properties of Some Novel Derivatives of Kojic Acid, Research in Pharmaceutical Sciences (2013)
70. Synthesis, Analysis and Cytotoxic Evaluation of Some Hydroxypyridinone Derivatives on Hela and K562 Cell Lines, Research in Pharmaceutical Sciences (2013)
71. A Study on the Analgesic Effects of Four New Derivatives of 3-Hydroxy Pyridine-4-One, Research in Pharmaceutical Sciences (2012)
72. 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)
73. Characterization of Adenosine Receptor in Its Native Environment: Insights From Molecular Dynamics Simulations of Palmitoylated/Glycosylated, Membrane-Integrated Human A2b Adenosine Receptor, Journal of Molecular Modeling (2012)
74. 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)
75. 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)
76. Conformational Properties of Novel 1,2,3,4-Tetrahydropyrimidinone (Thione) Derivatives: A Dft Study, Journal of Reports in Pharmaceutical Sciences (2012)
77. Iron Chelation Afforded Cardioprotection Against H2o 2-Induced H9c2 Cell Injury: Application of Novel 3-Hydroxy Pyridine-4-One Derivatives, International Journal of Cardiology (2012)
78. Preparation and Pharmaceutical Evaluation of Ferrous Sulfate and Ascorbic Acid Floating Matrix Tablet for Prevention of Anemia, Journal of Reports in Pharmaceutical Sciences (2012)
79. 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)
80. Synthesis and Antimicrobial Activity of Novel Derivatives of Biginelli Pyrimidines, Medicinal Chemistry Research (2012)
81. Synthesis and Antioxidant Evaluation of Some Novel Orthohydroxypyridine- 4-One Iron Chelators, Research in Pharmaceutical Sciences (2012)
82. A Modeling Study of Aldehyde Inhibitors of Human Cathepsin K Using Partial Least Squares Method, Research in Pharmaceutical Sciences (2011)
83. A Qsar Study of Some Cyclobutenediones As Ccr1 Antagonists by Artificial Neural Networks Based on Principal Component Analysis, DARU, Journal of Pharmaceutical Sciences (2011)
84. Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human Ccr1 Receptor, Journal of Chemical Information and Modeling (2011)
85. Homology Modeling of Human Ccr5 and Analysis of Its Binding Properties Through Molecular Docking and Molecular Dynamics Simulation, Biochimica et Biophysica Acta - Biomembranes (2011)
86. Qsar Analysis for Some Diaryl-Substituted Pyrazoles As Ccr2 Inhibitors by Ga-Stepwise Mlr, Chemical Biology and Drug Design (2011)
87. Synthesis and Biological Evaluation of Bidentate 3-Hydroxypyridin-4-Ones Iron Chelating Agents, Research in Pharmaceutical Sciences (2011)
88. 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)
89. Application of Pc-Ann and Pc-Ls-Svm in Qsar of Ccr1 Antagonist Compounds: A Comparative Study, European Journal of Medicinal Chemistry (2010)
90. Synthesis and Antitubercular Activity of Novel 4-Substituted Imidazolyl-2,6-Dimethyl-N3,N5-Bisaryl-1,4-Dihydropyridine-3,5-Dicarboxamides, European Journal of Medicinal Chemistry (2009)
91. Synthesis, Antimicrobial Evaluation and Qsar Study of Some 3-Hydroxypyridine-4-One and 3-Hydroxypyran-4-One Derivatives, European Journal of Medicinal Chemistry (2009)
92. A New Spectrophotometric Method for Direct Determination of Iron (Iii) in Serum, Daru (2008)
93. Basic 3-Hydroxypyridin-4-Ones: Potential Antimalarial Agents, European Journal of Medicinal Chemistry (2008)
94. Synthesis and Antibacterial Activity of N-[2-[5-(Methylthio)Thiophen-2-Yl]-2-Oxoethyl] and N-[2-[5-(Methylthio)Thiophen-2-Yl]-2-(Oxyimino)Ethyl]Piperazinylquinolone Derivatives, Bioorganic and Medicinal Chemistry (2006)
95. Synthesis and Determination of Partition Coefficients of Zinc Complexes With Clinical Potential Application, Iranian Journal of Pharmaceutical Research (2006)
96. Investigation of Intestinal Absorption of Pyridinones in Rat, Iranian Journal of Pharmaceutical Research (2004)
97. Comparison of Automated Continuous Flow Method With Shake-Flask Method in Determining Partition Coefficients of Bidentate Hydroxypyridinone Ligands, Daru (2003)