Title : ( Novel pyrimidine-based derivatives as potential SARS-CoV-2 Mpro inhibitors: Synthesis, computational insights, and conformational dynamics )
Authors: Toktam Afrough , Nazanin Noroozi shad , Mohammadjavad Seddighi , , Hossein Eshghi ,
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Abstract
The COVID-19 pandemic, caused by SARS-CoV-2, has stressed the urgent need for the development of new antiviral drugs. In this work, a series of pyrimidine derivatives was prepared and evaluated as SARS-CoV-2 main protease (Mpro) inhibitors. By molecular docking studies, it was revealed that compounds 6d and 6e exhibited high binding affinities, comparable with control inhibitors. The stability of the ligand–Mpro complexes was validated by molecular dynamics simulations, and interaction analysis identified the key interactions. Frontier molecular orbital (FMO) and global reactivity descriptor analysis identified compound 6e as having the best electronic stability and electrophilicity. These findings suggest that the pyrimidine derivatives, particularly 6e, may be useful scaffolds for designing Mpro-targeting antiviral drugs.
Keywords
, SARS, CoV, 2 main protease (Mpro) Antiviral drug design Pyrimidine derivatives Molecular dynamics Synthesis methodology Docking studies
@article{paperid:1103414,
author = {Afrough, Toktam and Noroozi Shad, Nazanin and Seddighi, Mohammadjavad and , and Eshghi, Hossein},
title = {Novel pyrimidine-based derivatives as potential SARS-CoV-2 Mpro inhibitors: Synthesis, computational insights, and conformational dynamics},
journal = {Journal of Molecular Structure},
year = {2025},
volume = {1344},
number = {1},
month = {November},
issn = {0022-2860},
pages = {142901--142916},
numpages = {15},
keywords = {SARS-CoV-2 main protease (Mpro)
Antiviral drug design
Pyrimidine derivatives
Molecular dynamics
Synthesis methodology
Docking studies},
}
%0 Journal Article
%T Novel pyrimidine-based derivatives as potential SARS-CoV-2 Mpro inhibitors: Synthesis, computational insights, and conformational dynamics
%A Afrough, Toktam
%A Noroozi Shad, Nazanin
%A Seddighi, Mohammadjavad
%A ,
%A Eshghi, Hossein
%J Journal of Molecular Structure
%@ 0022-2860
%D 2025
