Mehdi Irani

Education

PhD. in Theoretical Chemistry , Sharif University of Technology , Iran (2006 - 2010)
Thesis title:
MSc. in Physical Chemistry , Sharif University of Technology , Iran (2004 - 2006)
Thesis title:

Courses

Bachelor Of Science

Physical Chemistry III (Quantum Chemistry)

General Chemistry 1

English for Chemistry Students

Physical Chemistry III (Quantum Chemistry)

Physical Chemistry II

Physical Chemistry I

Master Of Science

Chemical Kinetics

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Research activities

Journal Papers

Design and Discovery of Novel Quinazoline Derivatives as HER2 Inhibitors for Targeted Cancer Therapy Subhadip Maity, Priya Devi, Aastha Singh, Mehdi Irani, Preeti Patel, Vivek Asati (2026)

Integrated Strategies for Designing Novel Thiazolidine-2, 4-Dione-Oxazole Derivatives as PPAR-γ Agonists: 3D-QSAR, Virtual Screening and Molecular Dynamics Simulations Saurabh Jain, Nasir Vadia, Shankar Gupta, Vivek Asati, Mehdi Irani (2026)

Triazole‐Pyrimidine Hybrids as EGFR Inhibitors via Synthesis, In Silico, In Vitro, and In Vivo Evaluation as Anticancer Agents Rahul Dubey, Shankar Gupta, Rajveer Singh, Shivani Chandel, Shubham Thakur, Vivek Asati, Ghanshyam Das Gupta, Mehdi Irani (2025)

Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study Javad Shirazi, Sonia Jafari, Ulf Ryde, Mehdi Irani (2025)

Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations Maryam Haji Dehabadi, Mehdi Irani, Ulf Ryde (2025)

Combined Computational Techniques for Discovery of Novel Pyrazolo[3,4-d]pyrimidine Derivatives as PAK1 Inhibitors Vivek Asati, Shankar Gupta, Gurkaran Singh Baweja, Mehdi Irani, Vikramdeep Monga, Abdulrahman Almehizia, Phd (2025)

Copper-catalyzed simultaneous dehydrogenation and enantioselective allylic oxidation of alkanes using chiral heterogeneous ligands to produce allylic esters and theoretical investigation of the mechanism Shiva Majidian, Hersh Ibrahim Rashid, Yunes Naghdi, Mehdi Irani, Saadi Samadi (2024)

Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement Maryam Haji Dehabadi, Hamid Seydi, Faezeh Zafari, Mehdi Irani (2024)

Discovery of new Glyoxalase I inhibitors by repurposing of FDA-approved drugs: An in silico study Khaled Hoseyni, sepehri bakhtyar, Mehdi Irani (2024)

QM/MM study of the catalytic reaction of aphid myrosinase Sonia Jafari, Ulf Ryde, Mehdi Irani (2024)

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 Shankar Gupta, Gurkaran Singh Baweja, Shamsher Singh, Mehdi Irani, Rajveer Singh, Vivek Asati (2023)

Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods Sonia Jafari, Ulf Ryde, Mehdi Irani (2023)

Catalytic Reaction Mechanism of Glyoxalase II: A Quantum Mechanics/Molecular Mechanics Study Javad Shirazi, Sonia Jafari, Ulf Ryde, Mehdi Irani (2023)

In Silico Optimization of Frizzled-8 Receptor Inhibition Activity of Carbamazepine: Designing New Anti-Cancer Agent Roya Ahamdi, sepehri bakhtyar, Mehdi Irani, Raouf Ghavami (2023)

Computational design of fusion proteins against ErbB2-amplified tumors inspired by ricin toxin yaser ahmadi moghadam, Asad Maroufi, Sara Zareei, Mehdi Irani (2023)

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 Roya Ahamdi, sepehri bakhtyar, Raouf Ghavami, Mehdi Irani (2022)

Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules sepehri bakhtyar, Raouf Ghavami, Fatemeh Mahmoudi, Mehdi Irani, Roya Ahamdi, Danyal Moradi (2022)

Theoretical Study of the kinetic-isotope effect on the catalytic reaction of the Escherichia coli Glyoxalase I (1401)

Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins Sonia Jafari, Yakini A. Tavares Santos, Justin Bergmann, Mehdi Irani, Ulf Ryde (2022)

Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations Kianoush Ramezani Shabolaghi, Mehdi Irani (2022)

Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations rasoli zolikha, Mehdi Irani, Sonia Jafari, Raouf Ghavami (2021)

QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues Sonia Jafari, Ulf Ryde, Mehdi Irani (2021)

Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study Sonia Jafari, Ulf Ryde, Mehdi Irani (2021)

Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I? Samaneh Parvaneh, Hadi Parsa, Mehdi Irani (2020)

Theoretical Study of Chemoselectivity of Acetylene Hydrates (1399)

Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I Sonia Jafari, Ulf Ryde, Adam Fouda, Fatemeh Sadat Alavi, Geng Dong, Mehdi Irani (2020)

Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles (1398)

QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I Sonia Jafari, Ulf Ryde, Mehdi Irani (2019)

Selective aerobic photocatalytic oxidation of benzyl alcohol over spherical structured WO3/TiO2 nanocomposite under visible light irradiation Elham Safaei, Sajjad Mohebbi, Mehdi Irani (2018)

Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase I Sonia Jafari, Nadia Kazemi, Ulf Ryde, Mehdi Irani (2018)

Photocatalytic degradation of Methylene Blue with ZnO nanoparticles; a joint experimental and theoretical study Mehdi Irani, Tahereh Mohammadi, Sajjad Mohebbi (2016)

Catalytic mechanism of human glyoxalase I studied by quantum mechanical cluster calculations Sonia Jafari, Ulf Ryde, Mehdi Irani (2016)

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 (2015)

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 (2013)

A density functional theory study of cyclization of citronellal mohammad reza Zardoost, mohammad reza Gholami, Mehdi Irani, Sayed Amir Siadati (2012)

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 (2009)

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 (2009)

Theoretical study of solvent and substituent effects on the reactions of 1,4-benzoquinone with Cyclopentadiene and Cyclohexadiene derivatives Mohammad Haqgu, Mehdi Irani, mohammad reza Gholami (2008)

Theoretical study of kinetics and mechanism of reactions of Hydroxylamine and Amineoxide anion with Methyl Iodide in gas and aqueous phases Mohammad Haqgu, Mehdi Irani, mohammad reza Gholami (2007)

Conference Papers

Virtual screening of human glyoxalase I inhibitors: A structure-based approach Khaled Hoseyni, Mehdi Irani (2023)

Theoretical Study of Effects of Changing the Metal Inos on Glyoxalase II Reaction Mechanism Javad Shirazi, Sonia Jafari, Mehdi Irani (2023)

Molecular Dynamics Approach in the Comparison of Wild-Type and Mutants of D-hydantoinase Javad Shirazi, Sonia Jafari, Mehdi Irani (2023)

Computational Calculations of pKa Values of Metal Ligands in Proteins Maryam Haji Dehabadi, Sonia Jafari, Ulf Ryde, Mehdi Irani (2023)

A theoretical study of two local minima for the structures of [4Fe–4S] clusters Sonia Jafari, Ulf Ryde, Mehdi Irani (2023)

The reaction mechanism of aphid myrosinase, a theoretical study Sonia Jafari, Ulf Ryde, Mehdi Irani (2023)

Hydrolysis of S-D-lactoylglutathione By Glyoxalase II, a Theoretical Study Javad Shirazi, Sonia Jafari, Mehdi Irani (2022)

Protonation states of titrable residues in Escherichia Coli Glyoxalase I Khaled Hoseyni, Sonia Jafari, Mehdi Irani (2022)

Effects of metal ions substitution on Glyoxalase I activity Sonia Jafari, Mehdi Irani (2022)

Protonation states of the active site glutamates of β-galactosidase; a molecular dynamics study Samaneh Parvaneh, Mehdi Irani (2018)

Theoretical study of geometries and energetics of adsorption of benzyl alcohol, benzaldehyde and benzoic acid on CdS and CdSe nanostructures Shima Rashidi, Mehdi Irani (2018)

Chemoselectivity of acetylene hydratase towards afew amines and alchols Marzieh Azarakhsh, Mehdi Irani (2018)

Thr-101 and HOH-404 in proton exchange of glutathiohydroxyacetone by Glyoxalase І Sonia Jafari, Mehdi Irani (2018)

Investigating the different environments of active site glutamates of Glyoxalase І Sonia Jafari, Mehdi Irani (2018)

Stereospecific proton exchange of Glutathiohydroxyacetone by Glyoxalase І: A DFT study Mehdi Irani (2016)

Kinetic isotopic effect on catalytic reaction of escherichia coli glyoxalase I; a theoretical study Mehdi Irani, Khaled Hoseyni (2015)

Adsorption of anabasine by CdSe nanoparticles; a theroretical study Mehdi Irani, Elham-Sadat Fatemi (2015)

Catalytic reaction of Bacillus circulans β-galactosidase; a theoretical study Mehdi Irani, Mahdieh Ghasemi (2015)

Adsorption and photocatalytic degradation of Carbendazim by ZnO nanoparticles: A joint theoretical and experimental study Mehdi Irani, Tahereh Mohammadi (2014)

Catalytic Reaction of Escherichia coli Glyoxalase I: A Theoretical Study Mehdi Irani, Behnaz Farshidfar (2014)

Site-directed mutagenesis and amino acid oxidation of Candida Antarctica lipase B studied by molecular dynamics simulations Mehdi Irani, Tahereh Mohammadi (2014)

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, Behnaz Farshidfar, heidariyan saeei (2014)

Theoretical investigation of catalytic mechanism and stereo specificity of human Glyoxalase I Mehdi Irani, Sonia Jafari (2013)

Molecular Dynamics Simulations of Amino Acid Oxidation of Lipase B Mehdi Irani, Sonia Jafari (2013)

A QM/MM study of catalytic mechanism of human Glyoxalase I Mehdi Irani, Sonia Jafari (2012)

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 (2009)

Investigation of Solvent effects on reactivity of Cis- 5 diaminedichloroplatinum (II); a quantum mechanics and Monte Carlo simulation study Mohammad Haqgu, Mehdi Irani, mohammad reza Gholami (2009)

Theoretical study of solvent and substituent effects on the Diels-Alder reactions Mehdi Irani, Mohammad Haqgu, mohammad reza Gholami (2008)

Kinetics and Mechanism of Hydroxylamine and Amine oxide ion reactions with Methyl iodide; Theoretical Approach mohammad reza Gholami, Mehdi Irani, Mohammad Haqgu (2007)

Speech

Repurposing FDA-approved drugs to identify new glyoxalase I inhibitors using in silico methods Mehdi Irani (2025)

Computational Chemistry in Biochemistry Mehdi Irani (2023)

Assigning Protonation States of Protein Residues for Molecular Docking and Molecular Dynamics Simulations Mehdi Irani (2023)

WorkShop

Four-Days International Workshop on Molecular Dynamics Studies using AMBER Software Mehdi Irani (2025)

Performing Multiscale QM/MM Calculations with ORCA Mehdi Irani (2025)

Introductory Workshop on the ORCA Computational Chemistry Software (1404)

Gaussian software workshop, from basic to advanced Mehdi Irani (2024)

Introduction to Computational Chemistry Software ORCA (1401)

Molecular Docking (1401)

Gaussian software workshop, from basic to advanced (1400)

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Research interests

Computational Biochemistry
Kinetics and Mechanism of Reactions

Name: Abdul Raouf Faiq

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Quantum Mechanics/Molecular Mechanics calculations of solvent and substituent effects on a series of Diels-Alder reactions
Name: Javad Shirazi

AcademicLevel: ProffesionalDoctorate

Field: Theoretical Chemistry

Thesis: Theoretical Study of Kinetics and Mechanism of the Catalytic Reaction of GlyoxalaseII
Name: Khaled Hoseyni

AcademicLevel: ProffesionalDoctorate

Field: Theoretical Chemistry

Thesis: Theoretical study of Mechanism and Kinetic Isotopic Effect on the catalytic reaction of Escherichia Coli GlyoxalaseI and protonation state determination of titrable residues in this enzyme
Name: Nasrin Tantamian

AcademicLevel: Master

Field: Theoretical Chemistry

Thesis: Theoretical study of the reaction mechanism of glucosinolate hydrolysis by aphid myrosinase
Name: Samaneh Parvaneh

AcademicLevel: Master

Field: Physical Chemistry

Thesis: The effect of extending glutamate models on the normal substrate reaction of Glyoxalase I
Name: Marzieh Azarakhsh

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Chemoselectivity of Acetylene hydratase, a theoretical study
Name: Sonia Jafari

AcademicLevel: PHD

Field: Theoretical Chemistry

Thesis: Computational Studies of the Reaction Mechanism of Glyoxalase I
Name: Zohreh Abdollahi

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Adsorption and photocatalytic degradation of Rhodamine B by CdSe and CdS nanoparticles
Name: Nadia Kazemi

AcademicLevel: Master

Field: Physical Chemistry

Thesis: The investigation of the reaction of Glutathiohydroxyacetone proton exchange by human Glyoxalase І
Name: Mahdieh Qasemi

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Theoretical study of catalytic reaction of Bacillus circulans β-galactosidase, A DFT study
Name: Elham Sadat Fatemi

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Adsorption and photocatalytic degradation of Methylene Blue and Diazinon by CdSe nanoparticles
Name: Behnaz Farshidfar

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Theoretical study of mechanism of catalytic reaction of Escherichia coli Glyoxalase ɪ
Name: Tahereh Mohammadi

AcademicLevel: Master

Field: Physical Chemistry

Thesis: A joint theoretical and experimental study of adsorption and photocatalytic degradation reactions of organic compounds by ZnO nanoparticles
Name: Khaled Hoseyni

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Theoretical study of kinetic isotope effect on catalytic reaction of Escherichia coli Glyoxalase ɪ
Name: Saied Heydaryan

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Theoretical study of enantioselectivity of lipase B from Candida Antarctica in transesterification reactions
Name: Sonia Jafari

AcademicLevel: Master

Field: Physical Chemistry

Thesis: Theoretical study of kinetics and mechanism of catalytic reaction of Glyoxalase I

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Mehdi Irani

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