Please use this identifier to cite or link to this item:
Title: Synthesis of new organoselenium-based succinanilic and maleanilic derivatives and in silico studies as possible SARS-CoV-2 main protease inhibitors
Author(s): Shaaban, SaadLook up in the Integrated Authority File of the German National Library
Al-Faiyz, Yasair S.
Alsulaim, Ghayah M.
Alaasar, Mohamed
Amri, Nasser
Ba-Ghazal, Hussein
Al-Karmalawy, Ahmed A.
Abdou, Aly
Issue Date: 2023
Type: Article
Language: English
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(CC BY 4.0) Creative Commons Attribution 4.0
Journal Title: Inorganics
Publisher: MDPI
Publisher Place: Basel
Volume: 11
Issue: 8
Original Publication: 10.3390/inorganics11080321
Page Start: 1
Page End: 29
Appears in Collections:Open Access Publikationen der MLU

Files in This Item:
File Description SizeFormat 
inorganics-11-00321.pdf6.48 MBAdobe PDFThumbnail