Molecular Docking Analysis Of Some Phytochemicals On Two SARS-CoV-2 Targets: Potential Lead Compounds Against Two Target Sites of SARS-CoV-2 Obtained from Plants

Abstract

COV spike (S) glycoprotein and Mpro are two key targets that have been identified for vaccines and drug development against the COVID-19 disease. Virtual screening of some compounds of plants origin that have shown antiviral activities were carried out on the two targets, 6lu7 and 6vsb by docking with the PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for 6lu7 and 6vsb as well as Chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of Physicochemical properties and toxicity respectively. The docking results revealed that scopodulcic acid and dammarenolic acid had the best binding affinity on the s-glycoprotein and Mpro protein targets respectively. Silybinin also demonstrated a good binding affinity to both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS COV2 with likelihood of having a multitarget activity.

A New Advanced In Silico Drug Discovery Method for Novel Coronavirus (SARS-CoV-2) with Tensor Decomposition-Based Unsupervised Feature Extraction

“…Quercetin Quercetin was reported to inhibit the cell entry of SARS-CoV-2 [32] and was included in the list of candi-date compounds for SARS-CoV-2 screened by an in silico method [27].…”

In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent virus assembly

“…Tatar and Turhan (2020) reported the binding affinity of nafamostat, rapamycin, saracatinib, Imatinib and Camostat with binding energy À10.24, À9.28, À9.66, À9.23 and 9.07 respectively with N-Terminal Domain of SARS-CoV-2 Nucleocapsid. Ubani et al (2020)reported best binding affinity of scopodulcic acid and 249 Dammarenolic acid with the Spike glycoprotein (6VSB) and the Mpro 250 (6FLU7) respectively. The in-silico studies were supported by the fact that Schwarz et al (2011) reported emodin as inhibitor of 3a ion channel of corona virus SARS-CoV and HCoV-OC43 as well as virus release from HCoV-OC43.…”

In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: An approach to prevent virus assembly

“…Tatara and Kemal [47] reported the binding a nity of nafamostat, rapamycin, saracatinib, Imatinib and Camostat with binding energy -10.24, -9.28, -9.66, -9.23 and 9.07 respectively with N-Terminal Domain of SARS-CoV-2 Nucleocapsid. Ubani et al [48] reported best binding a nity of scopodulcic acid and 249 Dammarenolic acid with the Spike glycoprotein (6VSB) and the Mpro 250 (6FLU7) respectively. The in-silico studies were supported by the fact that Schwarz,et al [20] reported emodin as inhibitor of 3a ion channel of corona virus SARS-CoV and HCoV-OC43 as well as virus release from HCoV-OC43.…”