COMPUTATIONAL CHEMISTRY, CHEMOMETRICS, AND SINGLE X-RAY CRYSTALLOGRAPHY

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    Our research group is dedicated to the design and synthesis of naturally occurring compounds and their derivatives, bridging the gap between organic chemistry, computational methods, and biological applications. The group focuses on using synthetic organic chemistry to develop small molecule probes as tools for biological studies and to discover lead compounds with potential therapeutic applications.

    Additionally, the team employs computational modelling and molecular dynamic simulations to better understand biological targets and improve the design of bioactive molecules. Single X-ray crystallography is employed to understand the complex structures of organic and inorganic molecules and visualise their interactions with ligands. This multidisciplinary approach aims to contribute not only to medicinal chemistry but also to the broader advancement of organic and inorganic chemistry as a cornerstone of drug discovery and biomedical research.

    The laboratory is also committed to establishing automated platforms that integrate advanced equipment and software to accelerate metabolomic studies. Nuclear Magnetic Resonance (NMR) and Mass Spectrometry (MS) serve as the primary tools in our metabolomic investigations, offering wide applications across chemical, biological, pharmaceutical, and medical sciences. We have developed and validated procedures for the rapid identification of plant species based on mass spectrometric data. This process involves online hyphenation of HPLC and MS, followed by chemometric analysis to highlight correlations between plant species, independent of their geographical origin or environmental factors. Additionally, herbal authentication is a critical aspect of our work, ensuring the identity of herbs through microscopic analysis and chemical marker profiling. These services, including quantitation and validation of chemical markers, are available for both industrial and research purposes.

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    Atta-ur-Rahman Institute for Natural Product Discovery

    Level 9, Building FF3
    UiTM Selangor, Kampus Puncak Alam
    42300, Bandar Puncak Alam
    Selangor, Malaysia

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    Phone : 03-32584769

    Email : aurins@uitm.edu.my



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