Theoretical studies of 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino]guanidine as promising drugs against SARS-coronavirus spike glycoproteins by molecular docking combined with molecular dynamics simulation and MM/GBSA calculation

The novel 2-[(E)-(3-phenylmethoxyphenyl)methylideneamin-o]guanidine was put forth as a potential anti-SARS-coronavirus-2 candidate targeting the spike glycoprotein following a docking simulation study. When compared with the standard medications (Chloroquine and Ruxolitinib) with a binding score of -4.8 kcal/mol and -7.0 kcal/mol, respectively, 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino] guanidine’s computed binding score of -7.2 kcal/mol indicated that it may have promising anti-SARS-coronavirus-2 activity. The accurate binding of 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino] guanidine to the SARS-coronavirus-2 spike glycoprotein through the appropriate dynamic and energetic behaviours over 20 ns was verified by molecular dynamics simulations as well as MM/GBSA studies. Besides that, in silico ADME studies demonstrated 2-[(E)-(3-phenylmethoxyphenyl) methylidene-amino]guanidine’s general safety and drug-likeness. As a result, the outcomes of this survey gave a strong basis for the in silico plan and hypothetical investigation of more potent SARS-coronavirus-2 inhibitors.