Molecular interactions of some phenolics with 2019-nCoV and related pathway elements

Authors : Erman Salih İSTİFLİ, Arzuhan ŞIHOĞLU TEPE, Cengiz SARIKÜRKCÜ, Bektas TEPE
Pages : 246-271
Doi:10.21448/ijsm.958597
View : 51 | Download : 12
Publication Date : 2021-09-10
Article Type : Research Paper
Abstract :As of June 2021, the novel coronavirus disease insert ignore into journalissuearticles values(SARS-CoV-2); resulted in 180 million cases worldwide and resulted in the death of approximately 4 million people. However, an effective pharmaceutical with low side effects that can be used in the treatment of SARS-CoV-2 infection has not been developed yet. The aim of this computational study was to analyze the interactions of twenty-two hydroxycinnamic acid and hydroxybenzoic acid derivatives with the SARS-CoV-2 receptor binding domain insert ignore into journalissuearticles values(RBD); and host organism`s proteases, transmembrane serine protease 2 insert ignore into journalissuearticles values(TMPRSS2);, and cathepsin B and L insert ignore into journalissuearticles values(CatB/L);. According to the RBCI analysis, the ligands with the highest affinity against 4 enzymes in the molecular docking study were determined as 1-caffeoyl-β-D-glucose, rosmarinic acid, 3-p-coumaroylquinic acid and chlorogenic acid. It has also been observed that these compounds interacted more strongly with spike RBD, CatB and CatL enzymes. Although the top-ranked ligand, 1-caffeoyl-β-D-glucose, violated the drug-likeness criteria at 1 point insert ignore into journalissuearticles values(NH or OH>5); and ADMET in terms of AMES toxicity, the second top-ranked ligand rosmarinic acid neither violated drug-likeness nor exhibited incompatibility in terms of ADMET. In conclusion, with its anti-inflammatory properties, rosmarinic acid can be considered and further investigated as a plant-based pharmaceutical that can offer a treatment option in SARS-CoV-2 infection. However, our findings should be supported by additional in vitro and in vivo studies.
Keywords : SARS CoV 2, Molecular docking, Rosmarinic acid, Spike glycoprotein, TMPRSS2, Cathepsins

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