Computational Study of the Phytochemical Constituents from Uncaria tomentosa Stem Bark against SARS-CoV-2 Omicron Spike Protein

The SARS-CoV-2 Omicron variant has spread rapidly and is considered the predominant in world, its main characteristic related to evade immunity from natural infection or vaccines, due multiple mutations spike protein. On other hand, medicinal plants have been used as alternatives therapies ameliorate some signs symptoms COVID-19, our previous work, cat’s claw (Uncaria tomentosa) stem bark studied vitro showed antiviral activity on well silico studies 3CLpro protein disruptor between ACE-2 human receptor aim this computational study was determine phytochemical constituents U. tomentosa against based molecular modeling. A docking carried out isolated phytochemicals a work protein-binding domain (PDB ID: 7T9K). Next, dynamic monitor stability during MD simulations. As results proanthocyanidin-C1 (-10.76 kcal/mol), quinovic acid-type 2 (-9.86 proanthocyanidin-B2 (-9.82 kcal/mol) were with best binding free energy protein, compound stable simulation under physiological conditions. It concluded that anthocyanidin-based compounds determined ethanol extract could be responsible for potential variant, emerged powerful candidate combat new variants.