Cytotoxic activity, molecular docking, pharmacokinetic properties and quantum mechanics calculations of the brown macroalga Cystoseira trinodis compounds

A computational approach for the screening of potential antiviral compounds against SARS-CoV-2 protease: Ionic liquid vs herbal and natural compounds

“…The toxicity determination of selected class of compounds is another important component in drug designing. The computational approach to evaluate toxicity helps in determining the toxic level of doses in the animal model [ 44 ]. It helps in reducing the risk of failure in the experimental procedure and curtail the number of animal model trials.…”

“…Suggesting the higher absorption of herbal and ILs. As per the reported values of LD 50 values in the literature the acute oral toxicity model classified under four categories (category 1, LD 50 ≤ 50 mg/kg; category 2, 50 mg/kg < LD50 ≤ 500 mg/kg; category 3, (500 mg/kg < LD50 ≤ 5000 mg/kg and category 4, LD50 > 5000 mg/kg) [ 44 ]. LD 50 value in Table S4 shows that all the compounds studied were non-toxic except 1, 9, 10.…”

“…Several groups of researchers are working on vaccine and some are under human trial phase, however, designing drug molecule, synthesis, licensing, large production, and marketing will need ample time. Thus, the computational approach to identify the drug molecule which could specifically target the virus life cycle tender the faster and cost-effective way to design the potential candidate against CoV-2 virus and appears to be the best possible strategy [ 44 ].…”

“…We performed the molecular docking, ADMET study, and toxicity analysis to identify the potential molecule which could bind with the S-protein so that the interaction of the virus with target epithelial cells narrows down and will render the progress of the virus to grow within the human circulatory system [ 48 ]. Recently reported computational studies showed that the interaction occurring between molecules and target protein which indicated the disruption of the S-protein - ACE2 membrane and maybe an inviting target for structure-based drug discovery [ 44 ]. Earlier, the study showed the application of natural products and herbs to increase immunity [ 4 , 49 ].…”

The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

“…Strychnos spinosa [25] Acanthophora spicifera [26] Cladophora fascicularis [27] Sargassum muticum [28] Antitrypanosomal [25] Anti-obesity, [28] a novel selective LXRb agonist, [29] and anticancer activities [30] b-sitosterol (4) Terrestrial plant Red macroalgae Green macroalgae Brown macroalgae Microalgae Synadenium glaucescens [31] Eucheuma cottonii [32] Ulva fasciata [33] Sargassum glaucescens [34] Nannochloropsis [35] Antimicrobial, [36] antiviral activity against hepatitis B virus, [37] antioxidant and anticancer activities [38] Glycoglycerolipids (5,9) Terrestrial plant Red macroalgae Brown macroalgae Cyanobacteria Soybean [39] Exophyllum wentii [40] Sargassum horneri [41] Phormidium sp. [42] Accumulation inhibition, [39] antitumor, antiviral, anti-inflammatory and anticancr activities [30,43] Kjellmanianone (6) Brown macroalgae Sargassum naozhouense [44] Antibacterial effect against E. coli and Bacillus subtilis [45] Loliolide 7Terrestrial plant Brown macroalgae…”