investigating binding potential of carotenoid pathway bioactive molecules for ace2 receptor of sars-cov-2: possibility of a saffron based remedy for novel coronavirus!

Purpose: given the rising number of novel coronavirus named sarscov- 2 (covid-19) cases, the purpose of the present study was to explore saffron bioactive compounds against covid- 19 since saffron is used in fever, bronchitis, cold, respiratory disorders and is recognized for its anti-inflammatory, antioxidant and immunomodulatory effects. research method: covid-19 engages the host cell surface receptor angiotensin-converting enzyme 2 (ace2) through its spike protein receptor-binding domain (rbd). the idea was to check atomistic interaction of these bioactive molecules with ace2 for obstructing its interaction with rbd, in order to screen and assess the likelihood of these molecules for drug development. based on ligands' molecular weight, we chose smaller bioactive molecules (picrocrocin, safranal, lutein) for interaction with cell ace2 of the host. findings: flexible molecular docking followed by atomic level interaction study indicated that lutein and picrocrocin form various interactions with different amino acid residues of ace2. in depth analysis revealed that these interactions with the majority of the residues of ace2 could be crucial for rbd binding and, therefore, can disrupt the interaction between rbd and ace2. the study provides a hit for further analysis using in vitro, animal models and clinical studies. limitations: in this study dynamic approaches such as molecular dynamics and semiemperical quantum mechanical (sqm) methods have not been used. originality/value: by preventing the interaction of rbd with ace2, lutein and picrocrocin may prove helpful in the development of therapeutics for covid-19 management.