Matches in SemOpenAlex for { <https://semopenalex.org/work/W4323045684> ?p ?o ?g. }
- W4323045684 endingPage "2333" @default.
- W4323045684 startingPage "2333" @default.
- W4323045684 abstract "The appearance of a new coronavirus, SARS-CoV-2, in 2019 kicked off an international public health emergency. Although rapid progress in vaccination has reduced the number of deaths, the development of alternative treatments to overcome the disease is still necessary. It is known that the infection begins with the interaction of the spike glycoprotein (at the virus surface) and the angiotensin-converting enzyme 2 cell receptor (ACE2). Therefore, a straightforward solution for promoting virus inhibition seems to be the search for molecules capable of abolishing such attachment. In this work, we tested 18 triterpene derivatives as potential inhibitors of SARS-CoV-2 against the receptor-binding domain (RBD) of the spike protein by means of molecular docking and molecular dynamics simulations, modeling the RBD S1 subunit from the X-ray structure of the RBD-ACE2 complex (PDB ID: 6M0J). Molecular docking revealed that at least three triterpene derivatives of each type (i.e., oleanolic, moronic and ursolic) present similar interaction energies as the reference molecule, i.e., glycyrrhizic acid. Molecular dynamics suggest that two compounds from oleanolic and ursolic acid, OA5 and UA2, can induce conformational changes capable of disrupting the RBD-ACE2 interaction. Finally, physicochemical and pharmacokinetic properties simulations revealed favorable biological activity as antivirals." @default.
- W4323045684 created "2023-03-04" @default.
- W4323045684 creator A5001839427 @default.
- W4323045684 creator A5014566112 @default.
- W4323045684 creator A5071609460 @default.
- W4323045684 creator A5084241890 @default.
- W4323045684 date "2023-03-02" @default.
- W4323045684 modified "2023-10-11" @default.
- W4323045684 title "Triterpene Derivatives as Potential Inhibitors of the RBD Spike Protein from SARS-CoV-2: An In Silico Approach" @default.
- W4323045684 cites W1606947757 @default.
- W4323045684 cites W1997872815 @default.
- W4323045684 cites W2003076573 @default.
- W4323045684 cites W2008041424 @default.
- W4323045684 cites W2011505858 @default.
- W4323045684 cites W2023271753 @default.
- W4323045684 cites W2025116694 @default.
- W4323045684 cites W2029667189 @default.
- W4323045684 cites W2030976617 @default.
- W4323045684 cites W2035266068 @default.
- W4323045684 cites W2052907531 @default.
- W4323045684 cites W2054394841 @default.
- W4323045684 cites W2072846532 @default.
- W4323045684 cites W2086957099 @default.
- W4323045684 cites W2103388612 @default.
- W4323045684 cites W2105037592 @default.
- W4323045684 cites W2105649494 @default.
- W4323045684 cites W2123681603 @default.
- W4323045684 cites W2133641393 @default.
- W4323045684 cites W2134967712 @default.
- W4323045684 cites W2135732933 @default.
- W4323045684 cites W2142868265 @default.
- W4323045684 cites W2153228625 @default.
- W4323045684 cites W2230728100 @default.
- W4323045684 cites W2291178641 @default.
- W4323045684 cites W2327581403 @default.
- W4323045684 cites W2330799739 @default.
- W4323045684 cites W2470899874 @default.
- W4323045684 cites W2790220533 @default.
- W4323045684 cites W2790715244 @default.
- W4323045684 cites W2916965102 @default.
- W4323045684 cites W2945172910 @default.
- W4323045684 cites W3014067025 @default.
- W4323045684 cites W3015190630 @default.
- W4323045684 cites W3015438624 @default.
- W4323045684 cites W3018360824 @default.
- W4323045684 cites W3023763448 @default.
- W4323045684 cites W3024854102 @default.
- W4323045684 cites W3033541811 @default.
- W4323045684 cites W3036932243 @default.
- W4323045684 cites W3038492768 @default.
- W4323045684 cites W3040556613 @default.
- W4323045684 cites W3043979223 @default.
- W4323045684 cites W3046463683 @default.
- W4323045684 cites W3083310584 @default.
- W4323045684 cites W3086712138 @default.
- W4323045684 cites W3088075669 @default.
- W4323045684 cites W3092948466 @default.
- W4323045684 cites W3093653975 @default.
- W4323045684 cites W3094451304 @default.
- W4323045684 cites W3097912107 @default.
- W4323045684 cites W3105041599 @default.
- W4323045684 cites W3108980364 @default.
- W4323045684 cites W3109311619 @default.
- W4323045684 cites W3113182646 @default.
- W4323045684 cites W3116813812 @default.
- W4323045684 cites W3118966483 @default.
- W4323045684 cites W3120079690 @default.
- W4323045684 cites W3120896247 @default.
- W4323045684 cites W3127062218 @default.
- W4323045684 cites W3140562424 @default.
- W4323045684 cites W3157590392 @default.
- W4323045684 cites W3158663529 @default.
- W4323045684 cites W3163037703 @default.
- W4323045684 cites W3165205080 @default.
- W4323045684 cites W3167539854 @default.
- W4323045684 cites W3170583261 @default.
- W4323045684 cites W3172450091 @default.
- W4323045684 cites W3176005660 @default.
- W4323045684 cites W3177806095 @default.
- W4323045684 cites W3179950639 @default.
- W4323045684 cites W3183558279 @default.
- W4323045684 cites W3184035973 @default.
- W4323045684 cites W3189123805 @default.
- W4323045684 cites W3194809099 @default.
- W4323045684 cites W3197426038 @default.
- W4323045684 cites W3201210596 @default.
- W4323045684 cites W3204997271 @default.
- W4323045684 cites W3210805661 @default.
- W4323045684 cites W3213554058 @default.
- W4323045684 cites W3215730977 @default.
- W4323045684 cites W4211005103 @default.
- W4323045684 cites W4220754028 @default.
- W4323045684 cites W4224057004 @default.
- W4323045684 cites W4225113041 @default.
- W4323045684 cites W4280645247 @default.
- W4323045684 cites W4303043294 @default.
- W4323045684 cites W4317666215 @default.
- W4323045684 cites W4321435735 @default.