Virtual Screening of Novel Benzimidazole Sugar Analogue With Microtubule Protein as Potent Chemotherapeutic Candidate
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Authors
Robinson, Ronelle
Daye, Rochaiu
Issue Date
2023-03-24
Type
Other
Language
en_US
Keywords
Cancer , Microtubule Binding Agents (MTA) , Virtual Screening
Alternative Title
Abstract
Cancer is essentially a disease of mitosis; consequently, owing to its essential role in mitosis, microtubule has been a key target in anticancer therapeutics. Microtubule binding agents (MTA) such as Colchicine "bind to β-tubulin in the a-β heterodimer and suppress microtubule dynamics. Colchicine binds strongly to the β-tubulin portion of the heterodimer at the CYS241 residue and sterically hinders the a-tubulin portion. This study utilized the computational aid, AutoDock 4.0, to conduct a virtual screening of the small molecule as inhibitors that potently inhibits the polymerization of tubulin. An aim to assist the development of novel microtubule inhibitors (MTI), a new class small molecules (TL-2) were designed. Here, the study was conducted with the goal of having TL-2 bind at the same binding site as Colchicine (native ligand), with significant binding strengths. A strong binding energy would suggest that TL-2 has the potential to disrupt the protein's ability to polymerize and create microtubules, consequently arresting the mitotic irregularities that lead to the uncontrolled division seen in cancer.
Description
UB Rise 2023
Department of Chemistry
College of Science and Society