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Mehdi Irani
Update: 2025-09-23

Mehdi Irani

Faculty of Science / Department of Chemistry

Journal Paper

  1. "Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations"
    Mehdi Irani, Ulf Ryde, Maryam Haji Dehabadi
    Inorganic Chemistry, 2025
  2. "Combined Computational Techniques for Discovery of Novel Pyrazolo[3,4-d]pyrimidine Derivatives as PAK1 Inhibitors"
    Mehdi Irani, Shankar Gupta, Gurkaran Singh Baweja, Vivek Asati, Vikramdeep Monga, Abdulrahman Almehizia, Phd
    ChemistrySelect, 2025
  3. "Copper-catalyzed simultaneous dehydrogenation and enantioselective allylic oxidation of alkanes using chiral heterogeneous ligands to produce allylic esters and theoretical investigation of the mechanism"
    Mehdi Irani, Saadi Samadi, Shiva Majidian, Hersh Ibrahim Rashid, Yunes Naghdi
    Apllied Organometalic Chemsitry, 2024
  4. "Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement"
    Mehdi Irani, Hamid Seydi, Maryam Haji Dehabadi, Faezeh Zafari
    Scientific Reports, 2024
  5. "Discovery of new Glyoxalase I inhibitors by repurposing of FDA-approved drugs: An in silico study"
    Mehdi Irani, sepehri bakhtyar, Khaled Hoseyni
    Journal of Molecular Structure, 2024
  6. "QM/MM study of the catalytic reaction of aphid myrosinase"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    International Journal of Biological Macromolecules, 2024
  7. "Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    Scientific Reports, 2023
  8. "Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxin"
    Mehdi Irani, yaser ahmadi moghadam, Asad Maroufi, Sara Zareei
    Frontiers in Molecular Biosciences, 2023
  9. "Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics Study"
    Mehdi Irani, Sonia Jafari, Ulf Ryde, Javad Shirazi
    JOURNAL OF PHYSICAL CHEMISTRY B, 2023
  10. "In Silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Designing New Anti-Cancer Agent"
    Mehdi Irani, Raouf Ghavami, sepehri bakhtyar, Roya Ahamdi
    Combinatorial Chemistry & High Throughput Screening, 2023
  11. "Integrated fragment-based drug design and virtual screening techniques for exploring the antidiabetic potential of thiazolidine-2,4-diones: Design, synthesis and in vivo studies"
    Mehdi Irani, Shankar Gupta, Gurkaran Singh Baweja, Shamsher Singh, Rajveer Singh, Vivek Asati
    European Journal of Medicinal Chemistry, 2023
  12. "Robust and predictive QSAR models for predicting the D2, 5-HT1A, and 5-HT2A inhibition activities of fused tricyclic heterocycle piperazine (piperidine) derivatives as atypical antipsychotic drugs"
    Mehdi Irani, Raouf Ghavami, sepehri bakhtyar, Roya Ahamdi
    JOURNAL OF MOLECULAR STRUCTURE, 2022
  13. "Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules"
    Mehdi Irani, Raouf Ghavami, sepehri bakhtyar, Roya Ahamdi, Fatemeh Mahmoudi, Danyal Moradi
    SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2022
  14. "Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins"
    Mehdi Irani, Sonia Jafari, Ulf Ryde, Yakini A. Tavares Santos, Justin Bergmann
    INORGANIC CHEMISTRY, 2022
  15. "Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations"
    Mehdi Irani, Kianoush Ramezani Shabolaghi
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022
  16. "Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations"
    Mehdi Irani, Raouf Ghavami, Sonia Jafari, rasoli zolikha
    Scientific Reports, 2021
  17. "QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    Journal of Chemical Theory and Computation, 2021
  18. "Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    INORGANIC CHEMISTRY, 2021
  19. "Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I?"
    Mehdi Irani, Hadi Parsa, Samaneh Parvaneh
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020
  20. "Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I"
    Mehdi Irani, Sonia Jafari, Ulf Ryde, Adam Fouda, Geng Dong, Fatemeh Sadat Alavi
    INORGANIC CHEMISTRY, 2020
  21. "QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    Results in Chemistry, 2019
  22. "Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I"
    Mehdi Irani, Sonia Jafari, Ulf Ryde, Nadia Kazemi
    INORGANIC CHEMISTRY, 2018
  23. "Selective aerobic photocatalytic oxidation of benzyl alcohol over spherical structured WO3/TiO2 nanocomposite under visible light irradiation"
    Mehdi Irani, Sajjad Mohebbi, Elham Safaei
    JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY, 2018
  24. "Catalytic mechanism of human glyoxalase I studied by quantum mechanical cluster calculations"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC, 2016
  25. "Photocatalytic degradation of Methylene Blue with ZnO nanoparticles; a joint experimental and theoretical study"
    Mehdi Irani, Sajjad Mohebbi, Tahereh Mohammadi
    Journal of the Mexican Chemical Society, 2016
  26. "Enantioselectivity of lipase B from Candida antarctica in the transesterification reaction of (R; S)-1-phenylethanol and S-ethyl thio-octanoate; a density functional study"
    Mehdi Irani, heidariyan saeei
    Scientia Iranica, 2015
  27. "Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis"
    Mehdi Irani, Ulrika Törnval, Samuel Genheden, Marianne Wittrup Larsen, Rajni Hatti-Kaul, Ulf Ryde
    Biochemistry, 2013
  28. "A density functional theory study of cyclization of citronellal"
    Mehdi Irani, mohammad reza Gholami, Sayed Amir Siadati, mohammad reza Zardoost
    Progress In Reaction Kinetics And Mechanism, 2012
  29. "A joint experimental and theoretical study of kinetic and mechanism of rearrangement of allyl p-tolyl ether"
    Mehdi Irani, Mohammad Haqgu, Ali TALEBI, mohammad reza Gholami
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009
  30. "Theoretical study of protic solvents hydrogen bonding effect, on the reaction of cyclopentadiene and vinyl acetate; apart from the bulk properties"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009
  31. "Theoretical study of solvent and substituent effects on the reactions of 1,4-benzoquinone with Cyclopentadiene and Cyclohexadiene derivatives"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    Progress In Reaction Kinetics And Mechanism, 2008
  32. "Theoretical study of kinetics and mechanism of reactions of Hydroxylamine and Amineoxide anion with Methyl Iodide in gas and aqueous phases"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    Progress In Reaction Kinetics And Mechanism, 2007
  33. "Theoretical Study of the kinetic-isotope effect on the catalytic reaction of the Escherichia coli Glyoxalase I"
    Mehdi Irani, Behnaz Farshidfar, Khaled Hoseyni
    پژوهش هاي شيمي, 2022
  34. "Theoretical Study of Chemoselectivity of Acetylene Hydrates"
    Mehdi Irani, Marzieh Azarakhsh
    پژوهش هاي شيمي, 2020
  35. "Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles"
    Mehdi Irani, Sajjad Mohebbi, Elham-Sadat Fatemi, Zohreh Abdollahi
    شيمي كاربردي, 2019

Conference Paper

  1. "Molecular Dynamics Approach in the Comparison of Wild-Type and Mutants of D-hydantoinase"
    Mehdi Irani, Sonia Jafari, Javad Shirazi
    22nd Iranian Inorganic Chemistry Conference, 2023
  2. "The reaction mechanism of aphid myrosinase, a theoretical study"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    22nd Iranian Inorganic Chemistry Conference, 2023
  3. "A theoretical study of two local minima for the structures of [4Fe–4S] clusters"
    Mehdi Irani, Sonia Jafari, Ulf Ryde
    22nd Iranian Inorganic Chemistry Conference, 2023
  4. "Computational Calculations of pKa Values of Metal Ligands in Proteins"
    Mehdi Irani, Sonia Jafari, Ulf Ryde, Maryam Haji Dehabadi
    22nd Iranian Inorganic Chemistry Conference, 2023
  5. "Theoretical Study of Effects of Changing the Metal Inos on Glyoxalase II Reaction Mechanism"
    Mehdi Irani, Sonia Jafari, Javad Shirazi
    22nd Iranian Inorganic Chemistry Conference, 2023
  6. "Virtual screening of human glyoxalase I inhibitors: A structure-based approach"
    Mehdi Irani, Khaled Hoseyni
    22nd Iranian Inorganic Chemistry Conference, 2023
  7. "طراحی پروتئین هیبرید با اثر ضد توموری بر اساس سم گیاهی ریسین و ارزیابی ساختاری و عملکردی آن با استفاده از شبیه سازی دینامیک مولکولی"
    Mehdi Irani, yaser ahmadi moghadam, Asad Maroufi
    22nd National and 10th International Congress of Biology, 2022
  8. "Hydrolysis of S-D-lactoylglutathione By Glyoxalase II, a Theoretical Study"
    Mehdi Irani, Sonia Jafari, Javad Shirazi
    21st ICS International Chemistry Congress, 2022
  9. "Protonation states of titrable residues in Escherichia Coli Glyoxalase I"
    Mehdi Irani, Sonia Jafari, Khaled Hoseyni
    21st ICS International Chemistry Congress, 2022
  10. "Effects of metal ions substitution on Glyoxalase I activity"
    Mehdi Irani, Sonia Jafari
    21st ICS International Chemistry Congress, 2022
  11. "Protonation states of the active site glutamates of β-galactosidase; a molecular dynamics study"
    Mehdi Irani, Samaneh Parvaneh
    21st Iranian Physical Chemistry Conference, 2018
  12. "Theoretical study of geometries and energetics of adsorption of benzyl alcohol, benzaldehyde and benzoic acid on CdS and CdSe nanostructures"
    Mehdi Irani, Shima Rashidi
    21st Iranian Physical Chemistry Conference, 2018
  13. "Chemoselectivity of acetylene hydratase towards afew amines and alchols"
    Mehdi Irani, Marzieh Azarakhsh
    The 7th Conference on Bioinformatics, 2018
  14. "Thr-101 and HOH-404 in proton exchange of glutathiohydroxyacetone by Glyoxalase І"
    Mehdi Irani, Sonia Jafari
    The 7th Conference on Bioinformatics, 2018
  15. "Investigating the different environments of active site glutamates of Glyoxalase І"
    Mehdi Irani, Sonia Jafari
    The 7th Conference on Bioinformatics, 2018
  16. "Stereospecific proton exchange of Glutathiohydroxyacetone by Glyoxalase І: A DFT study"
    Mehdi Irani
    Swedish Theoretical Chemistry 2016, 2016
  17. "Catalytic reaction of Bacillus circulans β-galactosidase; a theoretical study"
    Mehdi Irani, Mahdieh Ghasemi
    The 23rd Iranian Seminar of Organic Chemistry, 2015
  18. "Adsorption of anabasine by CdSe nanoparticles; a theroretical study"
    Mehdi Irani, Elham-Sadat Fatemi
    The 23rd Iranian Seminar of Organic Chemistry, 2015
  19. "Kinetic isotopic effect on catalytic reaction of escherichia coli glyoxalase I; a theoretical study"
    Mehdi Irani, Khaled Hoseyni
    The 23rd Iranian Seminar of Organic Chemistry, 2015
  20. "Adsorption and photocatalytic degradation of Carbendazim by ZnO nanoparticles: A joint theoretical and experimental study"
    Mehdi Irani, Tahereh Mohammadi
    5th International Congress on Nanoscience & Nanotechnology (ICNN2014), 2014
  21. "Catalytic Reaction of Escherichia coli Glyoxalase I: A Theoretical Study"
    Mehdi Irani, Behnaz Farshidfar
    17th Iranian Physical Chemistry Conference, 2014
  22. "Site-directed mutagenesis and amino acid oxidation of Candida Antarctica lipase B studied by molecular dynamics simulations"
    Mehdi Irani, Tahereh Mohammadi
    The 5th Iranian Conference on Bioinformatics, 2014
  23. "Enantioselectivity of lipase B from Candida Antarctica in the transesterification reaction of (R,S)-1-phenylethanol and S-ethyl thiooctanoate; a density functional study"
    Mehdi Irani, heidariyan saeei, Behnaz Farshidfar
    The 5th Iranian Conference on Bioinformatics, 2014
  24. "Molecular Dynamics Simulations of Amino Acid Oxidation of Lipase B"
    Mehdi Irani, Sonia Jafari
    The 16th Iranian Chemistry Congress, 2013
  25. "Theoretical investigation of catalytic mechanism and stereo specificity of human Glyoxalase I"
    Mehdi Irani, Sonia Jafari
    The 16th Iranian Chemistry Congress, 2013
  26. "A QM/MM study of catalytic mechanism of human Glyoxalase I"
    Mehdi Irani, Sonia Jafari
    15th Iranian Physical Chemistry Seminar, 2012
  27. "Investigation of Solvent effects on reactivity of Cis- 5 diaminedichloroplatinum (II); a quantum mechanics and Monte Carlo simulation study"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    12thIran. Physical Chem. Seminar, 2009
  28. "A joint experimental and theoretical study of kinetics and mechanims of rearangment of allyl p-tolyl ether"
    Mehdi Irani, Mohammad Haqgu, Ali TALEBI, mohammad reza Gholami
    12thIran. Physical Chem. Seminar, 2009
  29. "Theoretical study of solvent and substituent effects on the Diels-Alder reactions"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    11th Iranian Physical Chemistry Seminar, 2008
  30. "Kinetics and Mechanism of Hydroxylamine and Amine oxide ion reactions with Methyl iodide; Theoretical Approach"
    Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami
    The 10th Iranian Physical Chemistry Seminar, 2007