Abstract
The H1N1 pandemic in 2009 and the H5N1 outbreak in 2005 have shocked the world as millions of people were infected and hundreds of thousands died due to the infections by the influenza virus. Oseltamivir, the most common drug to block the viral life cycle by inhibiting neuraminidase (NA) enzyme, has been less effective in some resistant cases due to the virus mutation. Presently, the binding of 10 chalcone derivatives towards H5N1 and H1N1 NAs in the non-catalytic and catalytic sites was studied using molecular docking. The in silico study was also conducted for its drug-like likeness such as Lipinski Rule, mutagenicity, toxicity and pharmacokinetic profiles. The result demonstrates that two chalcones (1c and 2b) have the potential for future NA inhibitor development. Compound 1c inhibits H5N1 NA and H1N1 NA with IC50 of 27.63 µM and 28.11 µM, respectively, whereas compound 2b inhibits NAs with IC50 of 87.54 µM and 73.17 µM for H5N1 and H1N1, respectively. The in silico drug-like likeness prediction reveals that 1c is 62% better than 2b (58%) in meeting the criteria. The results suggested that 1c and 2b have potencies to be developed as non-competitive inhibitors of neuraminidase for the future development of anti-influenza drugs.
Highlights
The novel Severe Acute Respiratory Syndrome (SARS) coronavirus, SARS-CoV-2, which was first discovered in December 2019 in Wuhan, China, infected approximately 64,000 people with about 1400 deaths announced at that time, mainly in China [1]
We examined 10 chalcone derivatives for their predicted binding affinities into the noncatalytic site of H1N1 and H5N1 NA using a molecular docking study
The ΔGbind ranged at − 6.12 to − 7.97 kcal/mol and − 6.34 to − 8.31 kcal/mol at H1N1 NA and H5N1 NA non-catalytic sites, respectively
Summary
The novel Severe Acute Respiratory Syndrome (SARS) coronavirus, SARS-CoV-2, which was first discovered in December 2019 in Wuhan, China, infected approximately 64,000 people with about 1400 deaths announced at that time, mainly in China [1]. Since the H5N1 outbreak in 2005, the world has been prepared for the impending influenza pandemic, and in 2009, H1N1 strains emerged and threatened humanity with its spread in more than 70 countries [5]. As of October 2020, the World Health Organization (WHO) reported a total of 861 confirmed human cases which resulted in the deaths of 455 people since 2003 [6]. These instances in history warrant an enhanced pandemic preparedness, especially
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