Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened in silico , a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma

Appraisals of the Bangladeshi Medicinal Plant Calotropis gigantea Used by Folk Medicine Practitioners in the Management of COVID-19: A Biochemical and Computational Approach

“…In recent times, researchers are working to find out some potential lead compounds from medicinal plants that are active against several enzymes and other proteins responsible for viral replication and growth (Gupta et al, 2020b;Krupanidhi et al, 2020;Pendyala and Patras, 2020 ). Several studies reported the inhibitory potential of several herb derived phytochemicals against SARS-CoV-2 (Dhama et al, 2018;Gupta et al, 2020b;Jalali et al, 2020). The advancement of numerous computational technology has affected vastly in biology and computational biology, incorporating both computational algorithms and biological data, which has emerged as a breakthrough in modern drug discovery.…”

“…For this study, with the help of the GC-MS technique, seventy-four compounds had been isolated, among which thirty bioactive compounds were enlisted and subjected to play their role as ligands. In recent times, researchers are working to find out some potential lead compounds from medicinal plants that are active against several enzymes and other proteins responsible for viral replication and growth ( Gupta et al, 2020b ; Krupanidhi et al, 2020 ; Pendyala and Patras, 2020 ). Several studies reported the inhibitory potential of several herb derived phytochemicals against SARS-CoV-2 ( Dhama et al, 2018 ; Gupta et al, 2020b ; Jalali et al, 2020 ).…”

Targeting Neurological Manifestations of Coronaviruses by Candidate Phytochemicals: A Mechanistic Approach

“…Accordingly, these phytochemicals can be useful for treating/managing neurological manifestation of COVID-19 by targeting the ACE2/spike proteins to suppress the penetration/attachment of SARS-CoV-2 to the CNS cells, what triggers the neurological signs ( Wu et al, 2020b ). Overall, evidence has shown berberine, thebaine, piperine (as alkaloids), withaferin A (steroidal lactone), nimbin, embelin, cafestol, murrayanine, murrayaquinone-A and andrographolide are phytochemicals with the potential antiviral effects for example through binding to spike protein in SARS-CoV-2, as well as ACE2 receptor ( Grover et al, 2011 ; Boukhatem and Setzer, 2020 ; Gupta et al, 2020 ; Parida et al, 2020 ). Consistent docking results showed the same acceptable inhibitory effects against SARS-CoV-2.…”

Structure-based virtual screening suggests inhibitors of 3-Chymotrypsin-Like Protease of SARS-CoV-2 from Vernonia amygdalina and Occinum gratissimum

“…While drug repurposing towards targeting important proteins in SARS-CoV-2 are still under development, considerable volume of scientific evidence suggest that novel natural compounds with potential antiviral activities can be deployed against SARS-CoV-2 [ [11] , [12] , [13] ]. Studies have revealed that such compounds from indigenous herbs and medicinal plants may inhibit replication of coronaviruses, especially SARS-CoV-2 [ [14] , [15] , [16] ].…”