Phytovid19: a compilation of phytochemicals research in coronavirus

Abstract

The COVID-19 pandemic has immensely impacted global health causing colossal damage. The recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has increased the quest to explore phytochemicals as treatment options. We summarize phytochemicals with activity against various coronaviruses including SARS-CoV and Middle East respiratory syndrome coronavirus (MERS-CoV). We compiled 705 phytochemical compounds through text mining of 893 PubMed articles. The physicochemical properties including molecular weight, lipophilicity, and the number of hydrogen bond donors and acceptors were determined from the structures of these compounds. A structure-based evaluation of these properties with respect to drug likeness showed that most compounds have a positive score of drug likeness. QSAR analysis showed that 5 descriptors, namely polar surface area, relative polar surface area, number of hydrogen bond donors, solubility, and lipophilicity, are significantly related to IC50. We envisage that these phytochemicals could be further explored for developing new potential therapeutic molecules for COVID-19. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-022-02035-6.

Molecular Dynamics and Free Energy Landscape Study of SARS‐CoV‐2 Omicron Mpro Boswellic acid Compounds of Boswellia Serrata Inhibitors

“…It has been reported that a vast number of in silico molecular docking studies were performed using various flavonoids, [33] flavolignans, [34] stilbenolignan, [35] diterpenes [36] phenolic compounds [37] derived from phytochemicals [38,39] against SARS-CoV-2 proteins. The binding affinities of six ligands and reference molecules obtained from DockThor are given in Table 1.…”

R software for QSAR analysis in phytopharmacological studies

“…Highly correlated features were screened using the cor function, and linear models were fitted using the lm function in R software. 57 The potential of 4-chloro-3-formylcoumarin derivatives targeting human thymidine phosphorylase was analyzed by R-based QSAR. 58 Some more QSAR-based studies with phytochemicals are listed in Table 3.…”

“…R‐based QSAR analysis was performed on selected phytochemicals to explore their therapeutic potential for COVID‐19 treatment. Highly correlated features were screened using the cor function, and linear models were fitted using the lm function in R software 57 …”