Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309293895> ?p ?o ?g. }
- W4309293895 endingPage "106318" @default.
- W4309293895 startingPage "106318" @default.
- W4309293895 abstract "The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is significantly impacting human lives, overburdening the healthcare system and weakening global economies. Plant-derived natural compounds are being largely tested for their efficacy against COVID-19 targets to combat SARS-CoV-2 infection. The SARS-CoV-2 Main protease (Mpro) is considered an appealing target because of its role in replication in host cells. We curated a set of 7809 natural compounds by combining the collections of five databases viz Dr Duke's Phytochemical and Ethnobotanical database, IMPPAT, PhytoHub, AromaDb and Zinc. We applied a rigorous computational approach to identify lead molecules from our curated compound set using docking, dynamic simulations, the free energy of binding and DFT calculations. Theaflavin and ginkgetin have emerged as better molecules with a similar inhibition profile in both SARS-CoV-2 and Omicron variants." @default.
- W4309293895 created "2022-11-25" @default.
- W4309293895 creator A5013507493 @default.
- W4309293895 creator A5031782543 @default.
- W4309293895 creator A5063995738 @default.
- W4309293895 creator A5075812875 @default.
- W4309293895 creator A5077804664 @default.
- W4309293895 date "2022-12-01" @default.
- W4309293895 modified "2023-10-13" @default.
- W4309293895 title "Computational investigation of natural compounds as potential main protease (Mpro) inhibitors for SARS-CoV-2 virus" @default.
- W4309293895 cites W1549357029 @default.
- W4309293895 cites W1963514652 @default.
- W4309293895 cites W1965173894 @default.
- W4309293895 cites W1967977784 @default.
- W4309293895 cites W1969448375 @default.
- W4309293895 cites W1975580333 @default.
- W4309293895 cites W1976499671 @default.
- W4309293895 cites W2008041424 @default.
- W4309293895 cites W2025116694 @default.
- W4309293895 cites W2028856433 @default.
- W4309293895 cites W2035687084 @default.
- W4309293895 cites W2041189078 @default.
- W4309293895 cites W2046393017 @default.
- W4309293895 cites W2060943125 @default.
- W4309293895 cites W2068185437 @default.
- W4309293895 cites W2083799886 @default.
- W4309293895 cites W2094281794 @default.
- W4309293895 cites W2095719702 @default.
- W4309293895 cites W2099099776 @default.
- W4309293895 cites W2101958915 @default.
- W4309293895 cites W2105071660 @default.
- W4309293895 cites W2140247386 @default.
- W4309293895 cites W2142868265 @default.
- W4309293895 cites W2151076845 @default.
- W4309293895 cites W2158812536 @default.
- W4309293895 cites W2176516200 @default.
- W4309293895 cites W2487874069 @default.
- W4309293895 cites W2597195148 @default.
- W4309293895 cites W2765285487 @default.
- W4309293895 cites W2778728953 @default.
- W4309293895 cites W2817616004 @default.
- W4309293895 cites W2890950770 @default.
- W4309293895 cites W2949305189 @default.
- W4309293895 cites W3001118548 @default.
- W4309293895 cites W3011220681 @default.
- W4309293895 cites W3015608194 @default.
- W4309293895 cites W3016922091 @default.
- W4309293895 cites W3020300207 @default.
- W4309293895 cites W3020511645 @default.
- W4309293895 cites W3024003125 @default.
- W4309293895 cites W3025917451 @default.
- W4309293895 cites W3027314750 @default.
- W4309293895 cites W3027469981 @default.
- W4309293895 cites W3028640085 @default.
- W4309293895 cites W3034966578 @default.
- W4309293895 cites W3036730810 @default.
- W4309293895 cites W3045339903 @default.
- W4309293895 cites W3047694219 @default.
- W4309293895 cites W3092133716 @default.
- W4309293895 cites W3106659464 @default.
- W4309293895 cites W3109085656 @default.
- W4309293895 cites W3133923109 @default.
- W4309293895 cites W3137209235 @default.
- W4309293895 cites W3137783247 @default.
- W4309293895 cites W3152451364 @default.
- W4309293895 cites W3156608464 @default.
- W4309293895 cites W3159310701 @default.
- W4309293895 cites W3169250398 @default.
- W4309293895 cites W3169688525 @default.
- W4309293895 cites W3181841024 @default.
- W4309293895 cites W3186802539 @default.
- W4309293895 cites W3187185457 @default.
- W4309293895 cites W3200114295 @default.
- W4309293895 cites W3206648285 @default.
- W4309293895 cites W4200340523 @default.
- W4309293895 cites W4206993475 @default.
- W4309293895 cites W4210489202 @default.
- W4309293895 cites W4210781954 @default.
- W4309293895 cites W4212949239 @default.
- W4309293895 cites W4213373202 @default.
- W4309293895 cites W4220970238 @default.
- W4309293895 cites W4221064680 @default.
- W4309293895 cites W4221100330 @default.
- W4309293895 cites W4280517596 @default.
- W4309293895 cites W4281683331 @default.
- W4309293895 cites W4281709821 @default.
- W4309293895 cites W4281782878 @default.
- W4309293895 cites W4282832076 @default.
- W4309293895 doi "https://doi.org/10.1016/j.compbiomed.2022.106318" @default.
- W4309293895 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36423529" @default.
- W4309293895 hasPublicationYear "2022" @default.
- W4309293895 type Work @default.
- W4309293895 citedByCount "10" @default.
- W4309293895 countsByYear W43092938952022 @default.
- W4309293895 countsByYear W43092938952023 @default.
- W4309293895 crossrefType "journal-article" @default.
- W4309293895 hasAuthorship W4309293895A5013507493 @default.
- W4309293895 hasAuthorship W4309293895A5031782543 @default.