Molecular modeling of natural and synthesized inhibitors against SARS-CoV-2 spike glycoprotein

Viral diseases increasingly endanger the world public health because of transient efficacy antiviral therapies. The novel coronavirus disease 2019 (COVID-19) has been recently identified as caused by a new type coronaviruses. This binds to human receptor through Spike glycoprotein (S) Receptor Binding Domain (RBD). spike protein is found in inaccessible (closed) or accessible (open) conformations which conformation causes severe infection. Thus, this significant target for drug design. An attempt was made recognize 111 natural and synthesized compounds order utilize them against SARS-CoV-2 inhibit Severe acute respiratory syndrome 2 (SARS-CoV-2) using simulation methods, such molecular docking. FAF-Drugs3, Pan-Assay Interference Compounds (PAINS), ADME (absorption, distribution, metabolism, excretion) databases along with Lipinski’s rules were used evaluate drug-like properties ligands. In analyze identify residues critical docking process glycoprotein, interactions proposed ligands both simulated. results showed that among available ligands, seven had binding site angiotensin-converting enzyme (ACE2) bounded. Out candidate molecules, six exhibited characteristics. also demonstrated fluorophenyl propane groups optimal glycoprotein. According results, our findings indicated ability prevent its cognate receptor, providing treatment COVID-19.