FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313259744> ?p ?o ?g. }

• W4313259744 endingPage "50" @default.
• W4313259744 startingPage "50" @default.
• W4313259744 abstract "To control the COVID-19 pandemic, antivirals that specifically target the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are urgently required. The 3-chymotrypsin-like protease (3CLpro) is a promising drug target since it functions as a catalytic dyad in hydrolyzing polyprotein during the viral life cycle. Bioactive peptides, especially food-derived peptides, have a variety of functional activities, including antiviral activity, and also have a potential therapeutic effect against COVID-19. In this study, the hemp seed trypsinized peptidome was subjected to computer-aided screening against the 3CLpro of SARS-CoV-2. Using predictive trypsinized products of the five major proteins in hemp seed (i.e., edestin 1, edestin 2, edestin 3, albumin, and vicilin), the putative hydrolyzed peptidome was established and used as the input dataset. To select the Cannabis sativa antiviral peptides (csAVPs), a predictive bioinformatic analysis was performed by three webserver screening programs: iAMPpred, AVPpred, and Meta-iAVP. The amino acid composition profile comparison was performed by COPid to screen for the non-toxic and non-allergenic candidates, ToxinPred and AllerTOP and AllergenFP, respectively. GalaxyPepDock and HPEPDOCK were employed to perform the molecular docking of all selected csAVPs to the 3CLpro of SARS-CoV-2. Only the top docking-scored candidate (csAVP4) was further analyzed by molecular dynamics simulation for 150 nanoseconds. Molecular docking and molecular dynamics revealed the potential ability and stability of csAVP4 to inhibit the 3CLpro catalytic domain with hydrogen bond formation in domain 2 with short bonding distances. In addition, these top ten candidate bioactive peptides contained hydrophilic amino acid residues and exhibited a positive net charge. We hope that our results may guide the future development of alternative therapeutics against COVID-19." @default.
• W4313259744 created "2023-01-06" @default.
• W4313259744 creator A5012140665 @default.
• W4313259744 creator A5029581300 @default.
• W4313259744 creator A5042163728 @default.
• W4313259744 creator A5046693092 @default.
• W4313259744 creator A5056460857 @default.
• W4313259744 creator A5056467016 @default.
• W4313259744 creator A5090538450 @default.
• W4313259744 date "2022-12-21" @default.
• W4313259744 modified "2023-10-18" @default.
• W4313259744 title "Computer-Aided Screening for Potential Coronavirus 3-Chymotrypsin-like Protease (3CLpro) Inhibitory Peptides from Putative Hemp Seed Trypsinized Peptidome" @default.
• W4313259744 cites W1031578623 @default.
• W4313259744 cites W1529020093 @default.
• W4313259744 cites W1600672688 @default.
• W4313259744 cites W1768303176 @default.
• W4313259744 cites W1864112463 @default.
• W4313259744 cites W1966990029 @default.
• W4313259744 cites W1983990793 @default.
• W4313259744 cites W1984379900 @default.
• W4313259744 cites W1994781732 @default.
• W4313259744 cites W1996552445 @default.
• W4313259744 cites W2002066211 @default.
• W4313259744 cites W2013093113 @default.
• W4313259744 cites W2015176909 @default.
• W4313259744 cites W2029925844 @default.
• W4313259744 cites W2063658145 @default.
• W4313259744 cites W2067174909 @default.
• W4313259744 cites W2070885633 @default.
• W4313259744 cites W2077208918 @default.
• W4313259744 cites W2079375923 @default.
• W4313259744 cites W2081085844 @default.
• W4313259744 cites W2089175291 @default.
• W4313259744 cites W2106140689 @default.
• W4313259744 cites W2109598625 @default.
• W4313259744 cites W2113733844 @default.
• W4313259744 cites W2116420909 @default.
• W4313259744 cites W2132629607 @default.
• W4313259744 cites W2151932306 @default.
• W4313259744 cites W2161550872 @default.
• W4313259744 cites W2161572568 @default.
• W4313259744 cites W2161605421 @default.
• W4313259744 cites W2340970647 @default.
• W4313259744 cites W2404280981 @default.
• W4313259744 cites W2461904354 @default.
• W4313259744 cites W2512372054 @default.
• W4313259744 cites W2513691179 @default.
• W4313259744 cites W2768040962 @default.
• W4313259744 cites W2769032772 @default.
• W4313259744 cites W2799876761 @default.
• W4313259744 cites W2910119638 @default.
• W4313259744 cites W2944966230 @default.
• W4313259744 cites W2946321682 @default.
• W4313259744 cites W2949955403 @default.
• W4313259744 cites W2965044151 @default.
• W4313259744 cites W2972708704 @default.
• W4313259744 cites W2987724682 @default.
• W4313259744 cites W2997302544 @default.
• W4313259744 cites W3012440244 @default.
• W4313259744 cites W3015608194 @default.
• W4313259744 cites W3016271240 @default.
• W4313259744 cites W3020409391 @default.
• W4313259744 cites W3037140548 @default.
• W4313259744 cites W3047906094 @default.
• W4313259744 cites W3048107615 @default.
• W4313259744 cites W3082021577 @default.
• W4313259744 cites W3092136311 @default.
• W4313259744 cites W3095560944 @default.
• W4313259744 cites W3113166651 @default.
• W4313259744 cites W3152566602 @default.
• W4313259744 cites W3153544050 @default.
• W4313259744 cites W3153687839 @default.
• W4313259744 cites W3157783062 @default.
• W4313259744 cites W3163866249 @default.
• W4313259744 cites W3168003004 @default.
• W4313259744 cites W3185433118 @default.
• W4313259744 cites W3198974056 @default.
• W4313259744 cites W3200075100 @default.
• W4313259744 cites W3211847378 @default.
• W4313259744 cites W3215894733 @default.
• W4313259744 cites W4200500383 @default.
• W4313259744 cites W4200624445 @default.
• W4313259744 cites W4206151840 @default.
• W4313259744 cites W4206540433 @default.
• W4313259744 cites W4220912136 @default.
• W4313259744 cites W4224870275 @default.
• W4313259744 cites W4280503507 @default.
• W4313259744 cites W4281477775 @default.
• W4313259744 cites W4281841369 @default.
• W4313259744 cites W4282826631 @default.
• W4313259744 cites W4297347659 @default.
• W4313259744 cites W4306398928 @default.
• W4313259744 doi "https://doi.org/10.3390/molecules28010050" @default.
• W4313259744 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36615263" @default.
• W4313259744 hasPublicationYear "2022" @default.
• W4313259744 type Work @default.
• W4313259744 citedByCount "2" @default.
• W4313259744 countsByYear W43132597442023 @default.

• next