Plant‐derived chemicals as potential inhibitors of SARS‐CoV‐2 main protease (6LU7), a virtual screening study

Abstract

SARS-CoV-2 has caused millions of infections and more than 700,000 deaths. Taking the urgent need to find new therapeutics for coronavirus disease 2019 (COVID-19), a dataset of plant-based natural compounds was selected for the screening of antiviral activity. The viral 3-chymotrypsin-like cysteine protease (Mpro, 3CLpro) was selected as the target. Molecular docking was performed on 2,845 phytochemicals to estimate the spatial affinity for the active sites of the enzyme. The ADMET screening was used for the pharmacological and physicochemical properties of the hit compounds. Nelfinavir and Lopinavir were used as control for binding energy comparison.The top 10 hits, based on the binding energy (Kcal/mol), were Ginkgolide M (−11.2),

The naturally‐derived alkaloids as a potential treatment for COVID‐19: A scoping review

“…Mpro was used as a protein target in 58.53% (n = 24) of the studies. Among the alkaloids tested for this target protein, the following stood out: emetine deoxynortryptoquivaline, tubocurarine, 10‐Hydroxyusambarensine, noscapine plus hydroxychloroquine, cryptomisrine, 18‐hidroxy‐3‐epi‐alpha‐yohimbine, escholtzine, (S)‐stylopine, scequinadoline A, ergotamine; caffeine (Borquaye et al, 2020 ; Das, Sarmah, Lyndem, & Singha Roy, 2020 ; Elzupir, 2020 ; Singh & Florez, 2020 ; Garg & Roy, 2020 ; Gurung, Ali, Lee, Abul Farah, & Al‐Anazi, 2020 ; Gyebi, Adegunloye, et al, 2020 ; Gyebi, Ogunro, Adegunloye, Ogunyemi, & Afolabi, 2020 ; Ismail et al, 2021 ; N. Kumar, Awasthi, et al, 2020 ; Qiao, Zhang, Ji, & Chen, 2020 ; Quimque et al, 2020 ; Rahman et al, 2020 ; Sisakht, Mahmoodzadeh, & Darabian, 2021 ).…”

Cistus incanus’un Bazı Biyoaktif Moleküllerinin SARS CoV-2 ye Karşı Moleküler Doking Analizi

“…The interactions of the quercitrin with nearly similar amino acids can be examined in Table 1 and Fig of citrus limon and garlic and suggested some phytochemicals such as ellagic acid and narirutin as an inhibitor of SARS CoV-2 (Chebaibi et al, 2021). Many other phytochemicals also analyzed for main protease inhibition activities by Sisakht et al (Sisakht et al, 2021). Chhetri et al synthesized and characterized new azo imidazole derivatives and searched for their inhibitor activity against COVID-19 main protease (Chhetri et al, 2021).…”

Phytocompounds and COVID‐19: Two years of knowledge

“…A virtual screening among phytochemicals contained in plants used in traditional medical systems identified several compounds (e.g., ginkgolide, mezerein, tubocurarine, gnidicin, glycobismine A, sciadopitysin, gnididin, glycobismine A and sciadopitysin) as potential inhibitors of SARS‐CoV‐2 main protease (Sisakht, Mahmoodzadeh, & Darabian, 2021). Also, Garcinia kola and garcinoic acid suppress SARS‐CoV‐2 spike glycoprotein S1‐induced hyper‐inflammation in human peripheral blood mononuclear cells through inhibition of NF‐κB activation (Olajide et al, 2021).…”