Journal of Theoretical & Computational Science
Open Access
ISSN: 2376-130X
ISSN: 2376-130X
Qendresa Hoti*, Umar Muhammad Ghali, Evki Adem, Kujtesa Hoti and Fahri Gavazaj
The Avermectins, part of the 16-membered macrocyclic lactone family, include Ivermectin, Abamectin, Moxidectin, Milbemycin oxime, Doramectin, Selamectin and Eprinomectin. Recent discoveries regarding the anticancer properties of Avermectins have exhibited anticancer effects across various cell lines. This study aims to employ in silico methodologies to assess the therapeutic potential of Avermectin family compounds against the tubulin protein. Molecular docking analyses were conducted using the tubulin protein via the CB-Dock2 webserver, with visualization performed using PyMol software. Ligands were detached using Notepad++ and SWISS-MODEL was utilized to construct a template for missing amino acid residues. Remarkably, the results demonstrated that some of the Avermectin family compounds exhibited high binding scores compared to the reference anticancer drug, Taxol. Specifically, Ivermectin B1a, Selamectin and Doramectin showed the highest scores of -18.0, -9.1 and -8.9 Kcal/mol, respectively. All Avermectin compounds displayed similar affinity and Ivermectin with each exhibiting greater binding affinity than the reference drug Taxol. This research thus provides avenues for investigating tubulin-targeting compounds, suggesting the potential of Avermectin compounds. Key interactions with β-tubulin residues suggest that Avermectins may stabilize microtubules similar to Taxol, providing a strong basis for further in vitro and in vivo studies on their effectiveness as anticancer agents.
Published Date: 2024-12-09; Received Date: 2024-11-07