Arash Kazemi

Medicinal & Computational Chemistry • Drug Design • DFT & Molecular Modeling • Molecular Dynamics

Research Interests

Medicinal chemistry and drug design, with focus on SAR (structure–activity relationships), bioisosteric replacements, and lead optimization
Computational pharmaceutical chemistry, including molecular docking, molecular dynamics simulations (GROMACS), and DFT calculations
Organic and heterocyclic synthesis of biologically active and therapeutically relevant molecules
Forensic chemistry and toxicological analysis, including identification and quantification of controlled substances, poisons, and trace evidence
Spectroscopic and analytical techniques (UV-Vis, IR, NMR, GC, HPLC) for characterization of drug and forensic samples
Rational design of therapeutic and forensic-relevant molecules, integrating synthetic strategies with computational modeling

Ranked 1st among 100+ Pure Chemistry students at IUT
2 published research articles in electrochemical synthesis & DFT mechanism analysis
Expertise in DFT, molecular dynamics, molecular docking, SAR, and drug design
Hands-on experience with spectroscopic & analytical techniques (UV-Vis, IR, NMR, GC, HPLC)
Teaching experience: Chemistry Olympiad & IELTS speaking instructor
Leadership roles: Editor-in-Chief of Erlen-e-Khakestari & Scientific Association Secretary

Diastereoselective Electrochemical Coupling of β-Nitrostyrenes Using Constant-Current Conditions — React. Chem. Eng., 2025. DOI: 10.1016/j.rechem.2025.102116
DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes — Advanced Theory and Simulations, 2025. DOI: 10.1002/adts.202500379