Abstract
Coronavirus disease 2019 (COVID–19) has spread rapidly as global pandemic affecting 187 countries/ regions and emerged as worldwide health crisis. Potential antiviral drugs used for the SARS -CoV-2 in clinical treatments have side effects. However, emergency vaccines are in use but despite that increase in the coronavirus cases are alarming. Thus, it is utmost need of safer antiviral agent to treat or inhibit the viral infection. Forskolin has been reported as a possible antiviral-agent. This molecule was docked with ACE2 receptor of human which is the target for the binding of S1 unit of viral S protein of SARS-CoV- 2. In silico docking was carried out on SwissDock, PatchDock and FireDock servers. The docked ACE2 structure was further docked with the RBD of the spike protein. Forskolin is able to H-bond with the hACE2 and ACE2-forskolin fails to interact with the receptor-binding domain (RBD) of the Spike protein of SARS-CoV-2. Instead, viral RBD is repulsed by the diterpene molecule through obliteration and reciprocated binding. We report first that forskolin plays a crucial role in the inhibition of protein-protein interaction of RBD and ACE2 when docked with either of the protein.
Highlights
Forskolin is a small natural bioactive molecule produced by Plectranthus barbatus Andrews
The 6vw[1] is crystal-structure of chimeric receptor-binding domain of SARS-CoV-2 complexed with its human receptor angiotensin-converting enzyme2 (ACE2) along with its accessory molecules, ions and water was subjected to the receptor preparation for docking
Binding to ACE2 is indispensable for entry of SARS-CoV-2 into target cells[24]
Summary
Forskolin is a small natural bioactive molecule produced by Plectranthus barbatus Andrews Coleus forskohlii Briq.) (Fig.[1] A) of the plant family Lamiaceae. Forskolin (Fig[1] B) is 7beta-acetoxy-8,13epoxy-1a,6β,9a-trihydroxy-labd-14-en-11-one with the molecular formula C22H34O7. It is a lipidsoluble labdane diterpene that can penetrate cell - membranes and stimulate the enzyme adenylate cyclase[2,3] which produces the 'fight or flight' messenger cAMP for the tissues from ATP. It is a useful chemical used in pharmaceuticals and biological research[4] derived from geranylgeranyl pyrophosphate with a tetrahydropyran-derived heterocyclic ring. It is understood to work by stabilizing the cells that release histamine and other inflammatory compounds[7] and by relaxing smooth muscle tissue[8]
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