University of Qom Advances in Energy and Materials Research 3041-8836 1 1 2024 03 27 Identification of inhibitors of SARS-Cov-2 -S protein and human ACE2 interaction based on secondary metabolites from Rose water: molecular docking approach. 4 11 3271 10.22091/jaem.2023.9619.1002 EN Hourieh Kalhor Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran 0000-0003-0715-294X Mohaddeseh Taleghani Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran 0009-0007-3146-1968 Ebrahim Honarmand Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran 0000-0001-6854-781X Reza Safari Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran 0000-0001-6623-2080 Maryam Khayat Kashani PHD of analytical chemistry, tuba-faculty traditional medicine 0000-0003-0462-7209 Journal Article 2023 10 07 Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a new member of the Betacoronavirus family that has led to a pandemic in g recent years. It is well documented that the Receptor Binding Domain (RBD) of the S protein (spike glycoprotein) of SARS-CoV-2 binds to the human Angiotensin-Converting Enzyme 2 (ACE2) receptor to entry lower respiratory tract epithelial cells. Thus, inhibition of SARS-CoV-2-RBD/ACE2 interactions present an interesting research challenge. In this study, molecular docking approaches were applied to identify compounds from Rose water secondary metabolites againstSARA-CoV2. Subsequently, several Rose water secondary metabolites from Rose water were identified, that had the highest percentages of Rose water, including: Eugenol, Alpha-terpineol, Geraniol, Citronellol, Phenylethyl alcohol, Nerol, and Linalool. Autodock vina software was used to perform docking between selected secondary metabolites and ACE2 binding site of SARS-CoV-2 -RBD. The docking results were analyzed based on the binding affinity, binding modes, and physicochemical properties. The results indicated that all selected secondary metabolites could bind to RBD; however, Eugenol had the highest binding affinity (-6.0 kcal/mol) compared to Alpha-terpineol (--5.7 kcal/mol), Geraniol (-5.3 kcal/mol), Phenylethyl alcohol (-5.3 kcal/mol), Citronellol (-4.6 kcal/mol), Nerol (-4.4 kcal/mol), and Linalool (-4.3 kcal/mol). Our Computer Aid Drug Design approach may contribute to the development of new drugs against SARS-CoV-2. However, the effect of these secondary metabolites needs to evaluated in in vitro, in vivo. https://jaem.qom.ac.ir/article_3271_b6969f8e2f416ee3252e0a486f2bbef2.pdf