Bushra Shakoor

Assistant Professor | Principle Scientific Officer

Bushra Shakoor is an emerging scholar and passionate researcher in the field of chemistry, currently pursuing her PhD in Chemistry. Her academic journey has been driven by a deep curiosity to understand the underlying principles of molecular science and a commitment to applying this knowledge toward addressing complex scientific and biomedical challenges.

At The Green Institute of Chemical, Biomedical, and Environmental Sciences (GICBES), she serves as an Assistant Professor and Principal Scientific Officer, contributing both to teaching and research. Her role bridges fundamental research with applied solutions, focusing on areas where chemistry meets biomedical and environmental innovation.

Throughout her doctoral studies, Bushra has honed her skills in computational chemistry, molecular modeling, and rational drug design, combining creativity with rigorous scientific methodology. She places strong emphasis on collaboration, precision, and innovation—values that have enabled her to actively contribute to multidisciplinary projects aimed at advancing therapeutic discovery and molecular understanding.

Her vision as a researcher is to integrate computational approaches with experimental insight, ultimately accelerating the discovery of safe and effective drug candidates, and developing models that link molecular design with real-world biomedical applications.

Core Expertise

Computational Chemistry – Advanced theoretical and simulation-based approaches to study molecular structures, interactions, and physicochemical properties.
Density Functional Theory (DFT) – Electronic structure calculations, reactivity analysis, HOMO–LUMO mapping, and molecular electrostatic potential visualization.
Molecular Docking & Dynamics – Prediction and evaluation of protein–ligand binding affinities, conformational stability, and mechanism of molecular interactions.
3D-QSAR Modeling – Construction of quantitative structure–activity relationship models to guide rational drug design and optimize bioactivity.
ADME & Pharmacokinetic Profiling – In silico prediction of drug-likeness, absorption, distribution, metabolism, and excretion characteristics.
Toxicity Prediction & Lead Optimization – Refinement of potential therapeutic candidates for enhanced safety and efficacy.
Rational Drug Design – Strategic integration of computational tools to accelerate the discovery and development of novel therapeutic agents.

The Green Institute of Chemical Biomedical & Environmental Sciences

Sustaining Life Through Science & Innovation

Email:

Bushra Shakoor

Assistant Professor | Principle Scientific Officer

Core Expertise