Journal: Journal of Advanced Veterinary and Animal Research

Article Title: Molecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an in silico approach of targeted drug designing

doi: 10.5455/javar.2021.h481

Figure Lengend Snippet: Illustration of the optimized ligands’ crystal structure (A–F) for docking with the ACE2 optimized receptor (G). The molecular dynamic simulation of the ligand-free ACE2 macromolecule has also been mentioned to understand the behaviors of the ACE2 in interacting with the circulating ions and solvents for more than 10 ns (H). The crystal structure of the six optimized phytochemicals are Cassiarin D (A), Rhamnetin (B), Lactupicrin (C), Rhinacanthin D (D), Flemiflavanone D (E), and Exiguaflavanone A (F).

Article Snippet: A library of selective phytochemical compounds was constructed by screening PubChem (authorized by National Center for Biotechnology Information, as part of National Library of Medicine), depending on the established literature.

Techniques:

Journal: Journal of Advanced Veterinary and Animal Research

Article Title: Molecular optimization, docking, and dynamic simulation profiling of selective aromatic phytochemical ligands in blocking the SARS-CoV-2 S protein attachment to ACE2 receptor: an in silico approach of targeted drug designing

doi: 10.5455/javar.2021.h481

Figure Lengend Snippet: The demonstration of the PCA of the selected ligands as compared to Cassiarin D control pharmacophore. Cassiarin D showed a lower eigenvalue, whereas the other five compounds exhibited the highest eigenvalues. Most importantly, Rhinacanthrin D and Exiguaflavanone A revealed the highest eigenvalues, resulting in more stable compounds against ACE2. Besides, the cumulative variance parameter described the positive results of the ligands than the phytochemical Cassiarin D. Eigenvalue (A), variance (B), cumulative variance (C), and principal component analysis (PCA).

Article Snippet: A library of selective phytochemical compounds was constructed by screening PubChem (authorized by National Center for Biotechnology Information, as part of National Library of Medicine), depending on the established literature.

Techniques: Control