Biological and Medicinal Chemistry

Identification of Putative Plant Based Antiviral Compounds to Fight Against SARS-CoV-2 Infection



Background: This study aimed to examine the efficacy of some natural compounds and their derivatives in inhibiting the nucleocapsid protein N-terminal RNA binding domain (NSP-NTD), of SARS-CoV-2 virus by using the molecular doacking approach.

Methods: Physiochemical and drug likeness properties of the compounds were characterized by using SWISS ADME server tool. ADMET and TOPKAT modules of Discovery studio 4.0 were used for prediction of pharmacokinetic properties and toxicity of the compounds. Molecular docking of the ligands with the target protein (NSP-NTD) was carried out using the receptor-ligand interactions module of DS 4.0. The CDOCKER energy, CDOCKER interaction energy and binding energy of the interactions were calculated to identify the best interacting compounds.

Results: Four compounds including 4-hydroxybenzoic acid, benzoic acid, 4-aminobenzoic acid and salicylic acid have been predicted as effective compounds to inhibit the NSP-NTD (responsible for packing the viral RNA into the crown like capsid) vis-à-vis combat the SARS-Cov-2 virus infection.

Conclusions: In vitro and in vivo evaluation of these compounds against SARS-CoV-2 virus is required prior to assuring their potential roles in SARS-CoV-2 infection control.


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