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|Title:||Synthesis of new organoselenium-based succinanilic and maleanilic derivatives and in silico studies as possible SARS-CoV-2 main protease inhibitors|
Al-Faiyz, Yasair S.
Alsulaim, Ghayah M.
Al-Karmalawy, Ahmed A.
|Abstract:||Herein we report the synthesis of organic selenide-based maleanilic and succinanilic acids in good yields (up to 95%). Their structural identities were elucidated by spectroscopic techniques (e.g., IR, 1H- & 13C-NMR, and MS). The ADMET analysis, molecule electrostatic potential map, DFT, and frontier molecular orbital were used to study the organoselenium compounds’ pharmacokinetics, drug-likeness characteristics, geometries, and chemical and electronic properties. Moreover, a molecular docking tool was employed to investigate the organic selenides’ ability to inhibit the SARS-CoV-2 Mpro target (PDB: 7BFB). Within this context, organic selenides exhibited promising binding affinities to the SARS-CoV-2 Mpro receptor in the following order (12 > 11 > 10 > 9 > 7 > 8). Furthermore, molecular dynamics simulations were also carried out for 200 ns to evaluate the exact behavior of the most active compound (12) within the Mpro binding pocket of SARS-CoV-2 compared with its co-crystallized inhibitor (Co).|
|Open Access:||Open access publication|
|License:||(CC BY 4.0) Creative Commons Attribution 4.0|
|Appears in Collections:||Open Access Publikationen der MLU|