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Table 1 Molecular docking and hydrogen bond analysis between viral proteins and beta-sesquiphellandrene molecule

From: Molecular docking and simulation investigation: effect of beta-sesquiphellandrene with ionic integration on SARS-CoV2 and SFTS viruses

Docked complex

ACE value

Binding energy (kcal/mol)

Amino acid residues of proteins/hydrogen bond length (Å)

Spike protein and beta-sesquiphellandrene (Sp-bS)

− 265

− 10.3

Leu504 (2.5 Å)

Leu374 (2.7 Å)

Lys343 (3.2 Å)

Membrane glycoprotein polyprotein and beta-sesquiphellandrene (MPp-bS)

− 250

− 9.5

Asp168 (2.8 Å)

Ser169 (2.3 Å)

Lys170 (2.5 Å)