In silico analysis and identification of honey flavonoids as potential inhibitors of SARS-CoV-2 RNA-dependent RNA polymerase and main protease

Bioscientific Review

Muhammad Abrar Yousaf¹ 

[1] Institute of Zoology University of the Punjab, Lahore, Pakistan;

关键词: SARS-CoV-2;    honey flavonoids;    in silico analysis;    molecular docking;    ADME;   

DOI  :  

来源: DOAJ

【 摘 要 】

COVID-19 caused by SARS-CoV-2 is a serious health crisis worldwide and requires a safe and efficacious treatment to combat the disease. RNA-dependent RNA polymerase (RdRp) and main protease (Mpro) are vital enzymes in the SARS-CoV-2 life cycle and are considered effective drug targets. In the current investigation, fourteen (14) flavonoids from honey were assessed to analyze their potential for RdRp and Mpro inhibition using the computational approach. First, flavonoids were screened based on drug-likeness, which determined all the compounds except epigallocatechin gallate as orally bioavailable drugs with easy absorbance and high permeability. Screened thirteen (13) flavonoids were subjected to molecular docking analysis to identify the potent inhibitors of SARS-CoV-2 target proteins (RdRp and Mpro). The analysis revealed the significant binding affinities of all compounds with both target proteins. Luteolin showed the most stable binding interactions (−7.6 kcal/mol) with the RdRp while apigenin and kaempferol displayed the binding energy of −7.8 kcal/mol with Mpro.  Low binding energies and stable interactions indicate these compounds' potential inhibition of target proteins. Toxicity analysis depicted these top compounds as safe drugs while target prediction showed their significant probability of target accuracy in the human body. The findings predict the anti-COVID-19 potential of honey flavonoids as safe drugs where top inhibitor compounds exhibit good pharmacodynamics properties and target accuracy. Further wet-lab experiments involving the in vitro and in vivo assays are recommended to investigate the effectiveness of honey flavonoids to cure the COVID-19.

【 授权许可】

Unknown