(36)

Shirazi, J.; Jafari, S.; Ryde, U.; Irani, M.* Metal Preference of Glyoxalase II, a Quantum Mechanics/Molecular Mechanics Study. Dalt. Trans. 2025. https://doi.org/10.1039/D4DT03519D.

(35)

Haji Dehabadi, M.; Irani, M.;* Ryde, U.* Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations. Inorg. Chem. 2025, 64 (8), 3917–3929. https://doi.org/10.1021/acs.inorgchem.4c05183.

(34)

Asati, V.;* Gupta, S.; Baweja, G. S.; Irani, M.; Monga, V.; Almehizia, A. A. Combined Computational Techniques for Discovery of Novel Pyrazolo[3,4‐ d ]Pyrimidine Derivatives as PAK1 Inhibitors. ChemistrySelect 2025, 10 (6), e202405425. https://doi.org/10.1002/slct.202405425.

(33)

Majidian, S.; Rashid, H. I.; Naghdi, Y.; Irani, M.; Samadi, S.* Copper-Catalyzed Simultaneous Dehydrogenation and Enantioselective Allylic Oxidation of Alkanes Using Chiral Heterogeneous Ligands to Produce Allylic Esters and Theoretical Investigation of the Mechanism. Appl. Organomet. Chem. 2025, 39 (3), e7857. https://doi.org/10.1002/aoc.7857.

(32)

Haji Dehabadi, M.; Saidi, H.; Zafari, F.; Irani, M.* Assessing the Accuracy and Efficacy of Multiscale Computational Methods in Predicting Reaction Mechanisms and Kinetics of S_N2 Reactions and Claisen Rearrangement. Sci. Rep. 2024, 14 (1), 16791. https://doi.org/10.1038/s41598-024-67468-x.

(31)

Hoseyni, K.; Sepehri, B.; Irani, M.* Discovery of New Glyoxalase I Inhibitors by Repurposing of FDA-Approved Drugs: An in Silico Study. J. Mol. Struct. 2024, 1312 (P1), 138522. https://doi.org/10.1016/j.molstruc.2024.138522.

(30)

Jafari, S.; Ryde, U.; Irani, M.* QM/MM Study of the Catalytic Reaction of Aphid Myrosinase. Int. J. Biol. Macromol. 2024, 262, 130089. https://doi.org/https://doi.org/10.1016/j.ijbiomac.2024.130089.

(29)

Gupta, S.; Baweja, G. S.; Singh, S.; Irani, M.; Singh, R.; Asati, V.* 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. Eur. J. Med. Chem. 2023, 261, 115826. https://doi.org/https://doi.org/10.1016/j.ejmech.2023.115826.

(28)

Jafari, S.; Ryde, U.; Irani, M.* Two Local Minima for Structures of [4Fe–4S] Clusters Obtained with Density Functional Theory Methods. Sci. Rep. 2023, 13 (1), 10832. https://doi.org/10.1038/s41598-023-37755-0.

(27)

Shirazi, J.; Jafari, S.; Ryde, U.; Irani, M.* Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics Study. J. Phys. Chem. B 2023, 127 (20), 4480–4495. https://doi.org/10.1021/acs.jpcb.3c01495.

(26)

Ahmadi Moghaddam, Y.;* Maroufi, A.; Zareei, S.; Irani, M. Computational Design of Fusion Proteins against ErbB2-Amplified Tumors Inspired by Ricin Toxin. Front. Mol. Biosci. 2023, 10, 1098365. https://doi.org/10.3389/FMOLB.2023.1098365.

(25)

Hoseyni, K.; Farshidfar, B.; Irani, M.* Theoretical Study of the kinetic-isotope effect on the catalytic reaction of the Escherichia coli Glyoxalase I. Chem. Res. 2022, 4 (2), 103–107. http://www.chemistryresearches.ir/article_149759.html?lang=en.

(24)

Sepehri, B.;* Ghavami, R.;* Mahmoudi, F.; Irani, M.; Ahmadi, R.; Moradi, D. Identifying SARS-CoV-2 Main Protease Inhibitors by Applying the Computer Screening of a Large Database of Molecules. SAR QSAR Environ. Res. 2022, 33 (5), 341–356. https://doi.org/10.1080/1062936X.2022.2050424.

(23)

Ahmadi, R.; Sepehri, B.;* Irani, M.; Ghavami, R.* In-Silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Design New Anti-Cancer Agent. Comb. Chem. High Throughput Screen. 2023, 26 (4), 696–705. https://doi.org/10.2174/1386207325666220421104008.

(22)

Jafari, S.; Santos, Y. A. T.: Bergmann, J.; Irani, M.; Ryde, U.* Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins. Inorg. Chem. 2022, 61 (16), 5991–6007. https://doi.org/10.1021/acs.inorgchem.1c03422. 

(21)

Ahmadi, R.; Sepehri, B.;* Ghavami, R.;* Irani, M. Robust and Predictive QSAR Models for Predicting the D₂, 5-HT_1A, and 5-HT_2A Inhibition Activities of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives as Atypical Antipsychotic Drugs. J. Mol. Struct. 2022, 1259, 132753. https://doi.org/10.1016/j.molstruc.2022.132753.

(20)

Ramezani Shabolaghi, K.; Irani, M.* Ethanol Adsorption in Cation-Exchanged Linde Type L Zeolite, Studied by Molecular Simulations. Comput. Theor. Chem. 2022, 1207, 113498. https://doi.org/10.1016/j.comptc.2021.113498.

(19)

Jafari, S.; Ryde, U.;* Irani, M.* QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues. J. Chem. Theory Comput. 2021, 17 (3), 1822–1841. https://doi.org/10.1021/acs.jctc.0c01121. 

(18)

Jafari, S.; Ryde, U.; Irani, M.* Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study. Inorg. Chem. 2021, 60 (1), 303–314. https://doi.org/10.1021/acs.inorgchem.0c02957. 

(17)

Rasouli, Z.; Irani, M.; Jafari, S.; Ghavami, R.* Study of Interaction of Metal Ions with Methylthymol Blue by Chemometrics and Quantum Chemical Calculations. Sci. Rep. 2021, 11 (1), 6465. https://doi.org/10.1038/s41598-021-85940-w.

(16)

Azarakhsh, M.; Irani, M.* Theoretical Study of Chemoselectivity of Acetylene Hydrates. Chem. Res. 2020, 3 (1), 21–28. https://doi.org/10.22036/ijc.2019.188246.1078.

(15)

Parvaneh, S.; Parsa, H.; Irani, M.* Can a Quantum Mechanical Cluster Model Explain the Special Stereospecificity of Glyoxalase I? Comput. Theor. Chem. 2020, 1188, 112944. https://doi.org/https://doi.org/10.1016/j.comptc.2020.112944. 

(14)

Irani, M.;* Abdollahi, Z.; Fatemi, E. S.; Mohebbi, S. Photocatalytic Degradation and Adsorption of Rhodamin B Dye on CdSe and CdS Nanoparticles. Appl. Chem. 2020, 56, 23–38. https://doi.org/10.22075/chem.2019.17813.1638. 

(13)

Jafari, S.; Ryde, U.; Fouda, A. E. A.; Alavi, F. S.; Dong, G.; Irani, M.* Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I. Inorg. Chem. 2020, 59 (4), 2594–2603. https://doi.org/10.1021/acs.inorgchem.9b03621. 

(12)

Jafari, S.; Ryde, U.; Irani, M.* QM/MM Study of the Stereospecific Proton Exchange of Glutathiohydroxyacetone by Glyoxalase I. Results Chem. 2019, 1, 100011. https://doi.org/10.1016/j.rechem.2019.100011. 

(11)

Jafari, S.; Kazemi, N.; Ryde, U.; Irani, M.* Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I. Inorg. Chem. 2018, 57 (9), 4944–4958. https://doi.org/10.1021/acs.inorgchem.7b03215. 

(10)

Safaei, E.; Mohebbi, S.;* Irani, M. Selective Aerobic Photocatalytic Oxidation of Benzyl Alcohol over Spherical Structured WO₃/TiO₂ Nanocomposite under Visible Light Irradiation. J. Sol-Gel Sci. Technol. 2018, 87 (1), 170–182. https://doi.org/10.1007/s10971-018-4720-0.

(9)

Irani, M.;* Mohammadi, T.; Mohebbi, S. Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study. J. Mex. Chem. Soc. 2016, 60 (4), 218–225. https://doi.org/https://doi.org/10.29356/jmcs.v60i4.115.

(8)

Jafari, S.; Ryde, U.; Irani, M.* Catalytic Mechanism of Human Glyoxalase I Studied by Quantum-Mechanical Cluster Calculations. J. Mol. Catal. B Enzym. 2016, 131, 18–30. https://doi.org/10.1016/j.molcatb.2016.05.010. 

(7)

Irani, M.;* Heydaryan, S. 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. Sci. Iran. 2015, 22 (6), 2309–2318. https://doi.org/10.1029/2005JE002426. 

(6)

Irani, M.; Törnvall, U.; Genheden, S.; Larsen, M. W.; Hatti-Kaul, R.; Ryde, U.* Amino Acid Oxidation of Candida Antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis. Biochemistry 2013, 52 (7), 1280–1289. https://doi.org/10.1021/bi301298m. 

(5)

Zardoost, M. R.;* Gholami, M. R.; Irani, M.; Siadati, S. A. A Density Functional Theory Study of Cyclization of Citronellal. Prog. React. Kinet. Mech. 2012, 37 (2), 173–182. https://doi.org/10.3184/146867812X13332734805828. 

(4)

Irani, M.; Haqgu, M.; Talebi, A.; Gholami, M. R.* A Joint Experimental and Theoretical Study of Kinetic and Mechanism of Rearrangement of Allyl P-Tolyl Ether. J. Mol. Struct. THEOCHEM 2009, 893 (1–3), 73–76. https://doi.org/10.1016/j.theochem.2008.09.030.

(3)

Irani, M.; Haqgu, M.; Gholami, M. R.* Theoretical Study of Protic Solvents Hydrogen Bonding Effect, on the Reaction of Cyclopentadiene and Vinyl Acetate; Apart from the Bulk Properties. J. Mol. Struct. THEOCHEM 2009, 909 (1–3), 86–90. https://doi.org/10.1016/j.theochem.2009.05.033. 

(2)

Haqghu, M.; Irani, M.; Gholami, M. R.* Theoretical Study of Solvent and Substituent Effects on the Reactions of 1,4-Benzoquinone with Cyclopentadiene and Cyclohexadiene. Prog. React. Kinet. Mech. 2008, 33 (2), 191–206. https://doi.org/10.3184/146867808X315742.

(1)

Haqghu, M.; Irani, M.; Gholami, M. R.* Theoretical Study of Kinetics and Mechanism of Reactions of Hydroxylamine and Amineoxide Anion with Methyl Iodide in Gas and Aqueous Phases. Prog. React. Kinet. Mech. 2007, 32 (1), 29–50. https://doi.org/10.3184/146867807X227462.

*

Corresponding Author