A natural compound from plant, Thailandiol as a potential dual inhibitor for spike glycoprotein, and RBD region of ACE2-spike glycoprotein: an insilico ADMET analysis and molecular docking study
Sushmitha Nandakumar · Natural Product Research · 2024
the spike glycoprotein. In this research, Thailandiol could serve as a dual inhibitor for the spike glycoprotein and the interface of the spike glycoprotein and ACE2. This was achieved using molecular docking and ADMET analysis. We docked Thailandiol against the crystal structures of the spike glycoprotein and the Receptor Binding Domain region of SARS-CoV-2 and the ACE2 receptor using AutoDock4 & Vina. Thailandiol demonstrated high binding affinity and favourable interactions with both the spike glycoprotein and the RBD region. Additionally, Thailandiol exhibited favourable ADMET properties and Swiss target prediction. Our in-silico research indicates that Thailandiol has the potential to be a dual inhibitor for the spike glycoprotein and the interface of the RBD region, and could be developed into a novel therapeutic agent for COVID-19.