1. Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors.
- Author
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Shaaban, Saad, Al-Faiyz, Yasair S., Alsulaim, Ghayah M., Alaasar, Mohamed, Amri, Nasser, Ba-Ghazal, Hussein, Al-Karmalawy, Ahmed A., and Abdou, Aly
- Subjects
FRONTIER orbitals ,PROTEASE inhibitors ,SARS-CoV-2 ,MOLECULAR dynamics ,ORGANOSELENIUM compounds - 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,
1 H- &13 C-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). [ABSTRACT FROM AUTHOR]- Published
- 2023
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