1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
SARS-CoV-2 spike protein targeting by Saffron extracts: in silico molecular docking
Paper ID : 1167-ICB10
Authors:
Amirreza Farajnezhadi *, Fatemeh Eshari, Mehran Habibi-Rezaei
Protein Biotechnology Research Lab (PBRL), School of Biology, University Of Tehran, Tehran, Iran
Abstract:
The widespread pandemic of COVID-19 is one of the challenges that influence all humans from 2019. The
viral agent of this infectious disease targets the angiotensin-converting enzyme (ACE2) receptor of the host
cell membrane by its surface spike (S) glycoprotein. This protein is composed of two subunits, S1 and S2,
which the first subunit comprises receptor-binding domain (RBD) that is responsible for binding to ACE2
receptor [1], [2]. Accordingly, the spike protein was targeted with molecules derived from saffron, to disable
the binding of the RBD region to the ACE2 receptor. Saffron is the most valuable medicinal food product,
also it is essential in Iran’s agricultural economy. Dried stigmas of the plant Crocus sativus (Iridaceae) are
processed to produce saffron which has some other importance in pharmaceutics, cosmetics, perfumery, and
textile dye-producing industries. Recently, the importance of this plant increased in the world due to the
various reports about its pharmacological activity, for instance, Antinociceptive and anti-inflammatory
activities [3], [4]. In this study, 5 extracts of saffron including, Crocin, Crocetin, Safranal, Kaempferol,
Picrocrocin were examined in silico for their binding affinity with RBD by AutoDock Vina software. The
results revealed that Crocin had the highest potential to block the RBD (binding affinity = -32.64 kJ/mol).
Also, some papers reported the protease blocking activity of Crocin [5]. Immediately after Crocin,
Kaempferol had a better capability to block the RBD with a binding affinity of -28 kJ/mol. Moreover, the
lowest binding affinity was -20.92 kJ/mol for Safranal. In conclusion, these results suggested that Saffron
and its extracts are potentially suitable candidates for controlling the COVID-19.
Keywords:
Covid-19; Receptor-binding domain; Saffron; Molecular Docking; Crocin
Status : Paper Accepted (Poster Presentation)