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Targeting Virus-Host Interaction: An in Silico Approach to Develop Promising Inhibitors Against COVID-19

submitted on 26.04.2020, 20:30 and posted on 28.04.2020, 04:54 by Jitendra Subhash Rane, Aroni Chatterjee, Rajni Khan, Abhijeet Kumar, Shashikant Ray
The entire human population all over the globe is currently facing appalling conditions due to
the spread of infection from COVID-19 (corona virus disease-2019). In the last few months
enormous amount of studies have been continuously trying to target several potential drug
sites to identify a novel therapeutic target. Spike protein of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) is also being targeted by several scientific groups as a novel
drug target. The spike glycoprotein protein is present on the surface of the virion and binds to
the human angiotensin-converting enzyme-2 (hACE2) membrane receptor thereby promoting
its fusion to the host cell membrane. The binding and internalization of the virus is a crucial
step in the process of infection and hence any molecule that can inhibit this, certainly holds a
significant therapeutic value. We have identified AP-NP (2-(2-amino-5-(naphthalen-2-
yl)pyrimidin-4-yl)phenol) and AP-4-Me-Ph (2-(2-amino-5-(p-tolyl)pyrimidin-4-yl)phenol)
from a group of diaryl pyrimidine derivatives which appear to bind at the interface of
hACE2-SARS-CoV-2S complex (human angiotensin converting enzyme 2 and spike
glycoprotein complex) with a low binding energy (<-8 Kcal/mol). In this in-silico study we
also found that AP-NP interacts with S1 domain of C-terminal part of SARS-CoV-2S
however AP-4-Me-Ph was found to interact with S2 domain of SARS-CoV-2S. The result
suggested that AP-NP and AP-4-Me-Ph have potential to inhibit the interaction between
spike protein and hACE2 receptor also AP-4-Me-Ph might be prevent internalization of the
virion within the host. Further in vitro and in vivo study will strengthen these drug candidates
against the COVID-19.


Email Address of Submitting Author


Mahatma Gandhi Central University Motihari, Bihar



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors report no conflicts of interest.