Omer, Humair Bin MdUtsha, Imtiaz Ahmed2026-08-242026-08-2420262026-06ID 22146034https://hdl.handle.net/10361/29478This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Pharmacy, 2026.Cataloged from PDF version of thesis.Includes bibliographical references (pages 43-46).Huntington’s disease (HD) is a fatal genetic disorder caused by a Cytosine-Adenine-Guanine (CAG) repeat expansion in the huntingtin gene. This study utilized a structure-based in silico virtual screening strategy via AutoDock Vina to discover competitive caspase-6 inhibitors from a library of 50 phytochemicals native to the Jahangirnagar University (JU) campus. Protocol accuracy was confirmed by an internal self-docking control yielding a root mean square deviation (RMSD) of < 2.0Å. The 50 plant compounds exhibited binding free energies ranging from −2.1 kcal/mol to −7.1 kcal/mol. There were three major potential therapeutic leads which included Andrographolide (−7.1 kcal/mol), Myricitrin (−7.0 kcal/mol), and Dasycarpidan-1-methanol (−6.7 kcal/mol). The spatial interactions have shown that these molecules can form very stable complexes by virtue of strong hydrogen bonding and hydrophobic pi-alkyl packing near the conserved Cys163-His121 catalytic diad. Since they have low molecular weight, these phytochemicals may present themselves as potential candidates against HD.46 pagesen-USAttribution-NonCommercial-NoDerivatives 4.0 InternationalBRAC University theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission.http://creativecommons.org/licenses/by-nc-nd/4.0/Huntington’s diseaseMolecular dockingSecondary metabolitesBlood-brain barrierDrug developmentBioinformaticsAutoDock VinaHuntington's disease--Treatment.Phytochemicals--Therapeutic use.Drugs--Design--Data processing.Computer-aided design.Thesis