FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4224251179> ?p ?o ?g. }

• W4224251179 abstract "The seaweed industries generate considerable amounts of waste that must be appropriately managed. This biomass from marine waste is a rich source of high-value bioactive compounds. Thus, this waste can be adequately utilized by recovering the compounds for therapeutic purposes. Histone deacetylases (HDACs) are key epigenetic regulators established as one of the most promising targets for cancer chemotherapy. In the present study, our objective is to find the HDAC 2 inhibitor. We performed top-down in silico methodologies to identify potential HDAC 2 inhibitors by screening compounds from edible seaweed waste. One hundred ninety-three ( n = 193) compounds from edible seaweeds were initially screened and filtered with drug-likeness properties using SwissADME. After that, the filtered compounds were followed to further evaluate their binding potential with HDAC 2 protein by using Glide high throughput virtual screening (HTVS), standard precision (SP), extra precision (XP), and quantum polarized ligand docking (QPLD). One compound with higher negative binding energy was selected, and to validate the binding mode and stability of the complex, molecular dynamics (MD) simulations using Desmond were performed. The complex-binding free energy calculation was performed using molecular mechanics-generalized born surface area (MM-GBSA) calculation. Post-MD simulation analyses such as PCA, DCCM, and free energy landscape were also evaluated. The quantum mechanical and electronic properties of the potential bioactive compounds were assessed using the density functional theory (DFT) study. These findings support the use of marine resources like edible seaweed waste for cancer drug development by using its bioactive compounds. The obtained results encourage further in vitro and in vivo research. Our in silico findings show that the compound has a high binding affinity for the catalytic site of the HDAC 2 protein and has drug-likeness properties, and can be utilized in drug development against cancer." @default.
• W4224251179 created "2022-04-26" @default.
• W4224251179 creator A5009180051 @default.
• W4224251179 creator A5015582189 @default.
• W4224251179 creator A5031090575 @default.
• W4224251179 creator A5041690398 @default.
• W4224251179 creator A5052403513 @default.
• W4224251179 creator A5060283241 @default.
• W4224251179 creator A5063487856 @default.
• W4224251179 creator A5064634732 @default.
• W4224251179 creator A5077894654 @default.
• W4224251179 creator A5083110337 @default.
• W4224251179 creator A5086933867 @default.
• W4224251179 creator A5088495949 @default.
• W4224251179 date "2022-04-22" @default.
• W4224251179 modified "2023-10-17" @default.
• W4224251179 title "Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation" @default.
• W4224251179 cites W1774751797 @default.
• W4224251179 cites W1972758026 @default.
• W4224251179 cites W1976499671 @default.
• W4224251179 cites W1981045787 @default.
• W4224251179 cites W1993496827 @default.
• W4224251179 cites W2009867031 @default.
• W4224251179 cites W2021832765 @default.
• W4224251179 cites W2041189078 @default.
• W4224251179 cites W2043509228 @default.
• W4224251179 cites W2046542967 @default.
• W4224251179 cites W2051381895 @default.
• W4224251179 cites W2052907531 @default.
• W4224251179 cites W2060079863 @default.
• W4224251179 cites W2069506489 @default.
• W4224251179 cites W2086634221 @default.
• W4224251179 cites W2105649494 @default.
• W4224251179 cites W2132629607 @default.
• W4224251179 cites W2135732933 @default.
• W4224251179 cites W2330706684 @default.
• W4224251179 cites W2514818963 @default.
• W4224251179 cites W2549735568 @default.
• W4224251179 cites W2593436234 @default.
• W4224251179 cites W2735451518 @default.
• W4224251179 cites W2783502968 @default.
• W4224251179 cites W2898599156 @default.
• W4224251179 cites W2902262539 @default.
• W4224251179 cites W2910548147 @default.
• W4224251179 cites W2910882956 @default.
• W4224251179 cites W2942798481 @default.
• W4224251179 cites W2978641965 @default.
• W4224251179 cites W2991643258 @default.
• W4224251179 cites W2995168852 @default.
• W4224251179 cites W3023887145 @default.
• W4224251179 cites W3036997165 @default.
• W4224251179 cites W3037165409 @default.
• W4224251179 cites W3039236515 @default.
• W4224251179 cites W3042095741 @default.
• W4224251179 cites W3049368626 @default.
• W4224251179 cites W3083535621 @default.
• W4224251179 cites W3091915487 @default.
• W4224251179 cites W3093033279 @default.
• W4224251179 cites W3093273025 @default.
• W4224251179 cites W3103818981 @default.
• W4224251179 cites W3107333452 @default.
• W4224251179 cites W3112392685 @default.
• W4224251179 cites W3118765756 @default.
• W4224251179 cites W3120744279 @default.
• W4224251179 cites W3122375738 @default.
• W4224251179 cites W3127691087 @default.
• W4224251179 cites W3131420733 @default.
• W4224251179 cites W3149078497 @default.
• W4224251179 cites W3155965842 @default.
• W4224251179 cites W3157661546 @default.
• W4224251179 cites W3164501935 @default.
• W4224251179 cites W3170353867 @default.
• W4224251179 cites W3175124992 @default.
• W4224251179 cites W3180093102 @default.
• W4224251179 cites W3184651106 @default.
• W4224251179 cites W3192374280 @default.
• W4224251179 cites W3196257682 @default.
• W4224251179 cites W3201980002 @default.
• W4224251179 cites W3203959528 @default.
• W4224251179 cites W3204221006 @default.
• W4224251179 cites W3210117516 @default.
• W4224251179 cites W3215650221 @default.
• W4224251179 cites W4200359149 @default.
• W4224251179 cites W4205531235 @default.
• W4224251179 cites W4206077012 @default.
• W4224251179 cites W4206508314 @default.
• W4224251179 cites W4211045042 @default.
• W4224251179 cites W4213219516 @default.
• W4224251179 cites W4248107770 @default.
• W4224251179 doi "https://doi.org/10.3389/fnut.2022.889276" @default.
• W4224251179 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35529456" @default.
• W4224251179 hasPublicationYear "2022" @default.
• W4224251179 type Work @default.
• W4224251179 citedByCount "29" @default.
• W4224251179 countsByYear W42242511792022 @default.
• W4224251179 countsByYear W42242511792023 @default.
• W4224251179 crossrefType "journal-article" @default.
• W4224251179 hasAuthorship W4224251179A5009180051 @default.
• W4224251179 hasAuthorship W4224251179A5015582189 @default.
• W4224251179 hasAuthorship W4224251179A5031090575 @default.

• next