Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individua...Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals.The primary treatment is either supportive or symptomatic.Natural products have an important role in the development of various drugs.Thus,screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses.In the current study,an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents,(e.g.,procyanidin B2,theaflavin,quercetin,ellagic acid,caffeoylquinic acid derivatives,berginin,eudesm-1β,6α,11-triol and arbutin),on the crystal structure of SARS-CoV-2 main protease(PDB ID:6w63)using AutoDock-Vina software.Many of the docked compounds revealed good binding affinity,with procyanidin B2(–8.6 Kcal/mol)and theaflavin(–8.5 Kcal/mol)showing a better or similar binding score as the ligand(–8.5 Kcal/mol).Molecular dynamics simulations were carried out at 100 ns and revealed that procyanidin B2 forms a more stable complex with SARS-CoV-2 main protease than theaflavin.Procyanidin B2,theaflavin,and 4,5-dicaffeoylquinic acid were evaluated for toxicity by ProTox-II webserver and were non-toxic according to the predicted LD50 values and safe on different organs and pathways.Additionally,these phytoconstituents showed good ADME properties and acceptable lipophilicity,as evaluated using WLOGP.Amongst the tested compounds,procyanidin B2 showed the highest lipophilic value.It is worth mentioning that these natural inhibitiors of SARS-CoV-2 main protease are components of green and black tea that can be used as a supporting supplement for COVID patients or as potential nuclei for further drug design and development campaigns.展开更多
The genus Schinus(Anacardiaceae)comprises about 29 species that are utilized in both traditional and current medicine to alleviate various disorders such as rheumatism,bronchial infections,stomach upset,menstrual dist...The genus Schinus(Anacardiaceae)comprises about 29 species that are utilized in both traditional and current medicine to alleviate various disorders such as rheumatism,bronchial infections,stomach upset,menstrual disturbance,bronchitis,and conjunctivitis.In this study we aimed to investigate the chemical composition of hexane extracts obtained from Schinus polygamous and Schinus terebinthifolius leaves as well as their cytotoxic and anti-arthritic activities.The GC-MS analysis of S.polygamus leaves revealed identification of fifty-five components:being betulin(6.54%),phytol acetate(5.27%),lupeol(3.96%),palmitic acid methyl ester(3.58%)and heptacosane(3.25%).While,seventeen compounds were identified in S.terebinthifolius leaves,predominately characterized by phytol(14.70%),lupeol(13.33%),linolenic acid methyl ester(11.17%),palmitic acid methyl ester(7.74%),and 28-oxours-12-en-3-yl acetate(7.44%).Both extracts showed moderate cytotoxic activities against hepatocellular carcinoma cells with IC_(50) values of 102.65 and 65.55μg/mL,respectively.While colorectal carcinoma cell line presented IC_(50) values of 217.78 and 83.55μg/mL,respectively.Further,both extracts provided moderate anti-arthritic effects(IC_(50):80.12 and 63.09μg/mL,respectively)using protein denaturation test,compared to diclofenac sodium(IC_(50)=15.12μg/mL).展开更多
文摘Coronaviruses caused an outbreak pandemic disease characterized by a severe acute respiratory distress syndrome leading to the infection of more than 200 million patients and the death of more than 4 million individuals.The primary treatment is either supportive or symptomatic.Natural products have an important role in the development of various drugs.Thus,screening of natural compounds with reported antiviral activities can lead to the discovery of potential inhibitory entities against coronaviruses.In the current study,an in-silico molecular docking experiment was conducted on the effects of some of these natural antiviral phytoconstituents,(e.g.,procyanidin B2,theaflavin,quercetin,ellagic acid,caffeoylquinic acid derivatives,berginin,eudesm-1β,6α,11-triol and arbutin),on the crystal structure of SARS-CoV-2 main protease(PDB ID:6w63)using AutoDock-Vina software.Many of the docked compounds revealed good binding affinity,with procyanidin B2(–8.6 Kcal/mol)and theaflavin(–8.5 Kcal/mol)showing a better or similar binding score as the ligand(–8.5 Kcal/mol).Molecular dynamics simulations were carried out at 100 ns and revealed that procyanidin B2 forms a more stable complex with SARS-CoV-2 main protease than theaflavin.Procyanidin B2,theaflavin,and 4,5-dicaffeoylquinic acid were evaluated for toxicity by ProTox-II webserver and were non-toxic according to the predicted LD50 values and safe on different organs and pathways.Additionally,these phytoconstituents showed good ADME properties and acceptable lipophilicity,as evaluated using WLOGP.Amongst the tested compounds,procyanidin B2 showed the highest lipophilic value.It is worth mentioning that these natural inhibitiors of SARS-CoV-2 main protease are components of green and black tea that can be used as a supporting supplement for COVID patients or as potential nuclei for further drug design and development campaigns.
文摘The genus Schinus(Anacardiaceae)comprises about 29 species that are utilized in both traditional and current medicine to alleviate various disorders such as rheumatism,bronchial infections,stomach upset,menstrual disturbance,bronchitis,and conjunctivitis.In this study we aimed to investigate the chemical composition of hexane extracts obtained from Schinus polygamous and Schinus terebinthifolius leaves as well as their cytotoxic and anti-arthritic activities.The GC-MS analysis of S.polygamus leaves revealed identification of fifty-five components:being betulin(6.54%),phytol acetate(5.27%),lupeol(3.96%),palmitic acid methyl ester(3.58%)and heptacosane(3.25%).While,seventeen compounds were identified in S.terebinthifolius leaves,predominately characterized by phytol(14.70%),lupeol(13.33%),linolenic acid methyl ester(11.17%),palmitic acid methyl ester(7.74%),and 28-oxours-12-en-3-yl acetate(7.44%).Both extracts showed moderate cytotoxic activities against hepatocellular carcinoma cells with IC_(50) values of 102.65 and 65.55μg/mL,respectively.While colorectal carcinoma cell line presented IC_(50) values of 217.78 and 83.55μg/mL,respectively.Further,both extracts provided moderate anti-arthritic effects(IC_(50):80.12 and 63.09μg/mL,respectively)using protein denaturation test,compared to diclofenac sodium(IC_(50)=15.12μg/mL).
