Investigation of some plant stilbenoids and their fragments for the identification of inhibitors of SARS-CoV-2 viral spike/ACE2 protein binding

An evaluation of spirooxindoles as blocking agents of SARS-CoV-2 spike/ACE2 fusion and M pro inhibitory agents: Synthesis, biological evaluation and computational analysis

“…Target proteins for docking Molecular modeling protocols were performed as previously reported [43][44][45][46][47] . The protein structures (ID: 6M0J) for SARS-CoV-2 spike/ACE2 and (PDB ID: 6W63) for M pro , respectively, corresponding to the Wuhan strain were retrieved from the Protein Data Bank (PDB) [48][49][50] and used for the entire study.…”

“…Docking was carried out using the Glide program incorporated in the Maestro package distributed by Schrödinger [52][53] as shown in our recent publications [43][44][45][46][47] , with some modi cations. Docking validation results on this protein have already been reported in our previously reported studies [45][46][47] .…”

“…Docking was carried out using the Glide program incorporated in the Maestro package distributed by Schrödinger [52][53] as shown in our recent publications [43][44][45][46][47] , with some modi cations. Docking validation results on this protein have already been reported in our previously reported studies [45][46][47] . After the protein preparation phase, a docking grid box was generated for the spike/ACE2 complex to investigate how the ligands will bind around the following amino acid residues; Asp597, Thr598, Lys516…”