1. Mechanistic study of nitrone and maleimide [3+ 2] cycloaddition: a combined DFT, BET study, docking, and ADMET approach from the MEDT perspective.
2. Mechanistic Insights into the Regio-and Stereoselectivity of [3+ 2] Cycloaddition Reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the Framework of Molecular Electron Density Theory.
3. Mechanistic insights into the (3+ 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate via bond evolution theory.
4. Mechanistic and Regioselective insights into thermal and ruthenium (II)-catalyzed (3 + 2) cycloadditions of nitrile N-oxide with internal thioalkyne: a combined on Isoxazole derivatives, molecular docking, ADMET approach, MD and PASS simulations from the MEDT perspective.

Computational and theoretical chemistry with a focus on cycloaddition reaction mechanisms and reactivity modeling. Current interests include:

• Molecular Electron Density Theory (MEDT) and its application to predicting regio- and stereoselectivity in cycloaddition reactions
• Density Functional Theory (DFT) calculations for mechanistic, energetic, and stereochemical analysis
• Bond Evolution Theory (BET), reaction path analysis, and transition-state characterization
• QSAR modeling, molecular docking, and ADMET predictions to support drug design and mechanistic interpretation
• Reactivity descriptors (global/local CDFT indices), charge transfer analysis, frontier molecular orbital theory, and structure–activity relationships

Computational chemistry workflows, including Gaussian, Multiwfn, alvaScience, SPSS, Flare, ,Gromacs, MATLAB scripts, and molecular modeling visualization tools and Python-based QSAR methods also physical chemistry including Thyrmodynamics and Kinatics

Supervising graduation project of undergraduate students

1. Participation in research seminars.
2. collaborative scientific research with different researcher groups focused on:

- Computational medicinal chemistry

- DFT-based mechanistic analysis

- QSAR and cheminformatics modeling

- Docking, ADMET, and in silico drug design

MD simulation by Molecular Dynamics.

No CV available