An In silico Analysis Study of the Chemical Compounds from the Crassulaceous Plant Bryophyllum pinnatum (Lam.) Oken against the SARS-COV-2 Proteases

Abstract

Introduction: Acute severe respiratory syndrome SARS-COV-2, a member of the coronavirus family of enveloped RNA viruses, is the disease-causing agent of COVID-19. Research has been done on the active components of medicinal plants that have therapeutic promise. In this regard, the goal of this work was to investigate the anti-SARS-CoV-2 activity of compounds from the plant Bryophyllum pinnatum (Lam.) Oken. Materials and Methods: The methodology involved the selection of chemical constituents from the plant leaves in the Pubchem database, in addition to obtaining the protein structures of SARS-CoV-2 (6VXX, 6LU7, 1R42) from the Protein Data Bank (PDB). Docking was carried out using Autodock Tools 1.5.6 and Autodock Vina, with LigPlus for amino acids and Chimera v.13.1 for 3D structures. The most promising compounds were chosen, and the pkCSM tool was used to assess their absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics. Results: 264 molecular connections were made from the evaluation of 66 chemical components, 21 of which had binding energies that were less than -8.9 kcal.mol-1. The chemical bryotoxin B produced the highest findings with an interaction energy of -9.9 kcal.mol-1 with the Spike protein, indicating its potential as a SARS-CoV-2 inhibitor. These results are encouraging, but more in vitro and in vivo research is needed to validate the effectiveness of COVID-19 treatments. Conclusion: The molecular docking study shows promising compounds such as Bryotoxin B, β-amyrin acetate and diosmin in B. pinnatum, with high levels of key proteins of SARS-COV-2. ADMET predictions and these compounds were also developed, indicating the therapeutic potential of B. pinnatum as COVID-19 inhibitors.