Computational studies of caffeoylquinic acids from Brazilian green propolis and its anti-viral potential against SARS-CoV-2 Mpro

Purpose: The present study evaluated the following caffeoylquinic acids, Neochlorogenic acid (3-CQA), Cryptochlorogenic (4-CQA), Chlorogenic Acid (5-CQA), Isochlorogenic A (3,5-DCQA) B (3,4-DCQA) and C (4,5-DCQA) found in Brazilian green propolis, regarding its physicochemical, pharmacokinetic conformational characteristics. Additionally, compounds were explored on efficacy of inhibiting pharmacological target SARS-CoV-2 Mpro, a protein involved SARS-Cov-2 infection. Methods: physicochemical proprieties obtained from projected 2D structures respective compounds. characteristics three-dimensional models subjected to geometric optimization by molecular mechanics under MMFF94 force field, subsequently, calculation partial atomic charges employing AM1 semi-empirical methodology was performed. Molecular docking performed, loaded PDB Data Bank (PDB ID 6LU7). Results: results indicate that these phytochemicals have medium low potential for gastrointestinal tract absorption, principally relation LogP values, violated some druglikeness’ criteria. However showed 3-CQA, 4-CQA, 5-CQA, 3,5-DCQA, 3,4-DCQA 4,5-DCQA potentially binds with active site through stables complexes, score -6.44, -6.11, -6.48, -6.26, -7.01 -7.40 kcal/mol, respectively. Conclusion: parameters, as well Hydrogen-bond formation, energy landscape, compound greatest therapeutic are however this necessitates further vitro vivo experimental validation.