AZITHROMYCIN 720p

T I T L E: New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices.
A U T H O R S: Morales-Bayuelo A. and Sánchez-Márquez J.
R E F E R E N C E: F1000Research, 2023, 11:914
doi.org/10.126...
A B S T R A C T
Background:
The severe acute respiratory syndrome coronavirus (SARS-CoV)-2 virus causes an infectious illness named
coronavirus disease 2019 (COVID-19). SARS-CoV is a positive-sense single-stranded RNA virus from the
Betacoronavirus genus. The SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) has an important role in the
viral life cycle and its active site is a very accessible region, thus a potential therapeutic
approach may be to target this region to study the inhibition of viral replication. Various
preexisting drugs have been proposed for the treatment of COVID-19 and the use of existing antiviral
agents may reduce the time and cost of new drug discoveries, but the efficacy of these drugs is
limited. Therefore, the aim of the present study was to evaluate a number of ligands used as
SARS-CoV-2 virus inhibitors to determine the suitability of them for potential COVID-19 treatment.
Methods:
In this study, we selected a series of ligands used as SARS-CoV-2 virus inhibitors such as: abacavir,
acyclovir, amprenavir, ascorbic acid vitamin C, azithromycin, baloxavir, boceprevir, cholecalciferol
vitamin D, cidofovir, edoxudine, emtricitabine, hydroxychloroquine and remdesivir. These ligands were
analyzed using molecular docking, molecular quantum similarity, and chemical reactivity indices
defined within a conceptual density functional theory framework.
Results:
The analysis of molecular quantum similarity indices on inhibitors showed a high number of differences
from a structural point of view. However, they are quite similar in their electronic density,
obtaining the highest values in the electronic similarity index. Global and local chemical reactivity
indices were analyzed.
Conclusions:
These studies allowed for the identification of the main stabilizing interactions using the crystal
structure of SARS-CoV-2 RdRp. The molecular quantum similarity and chemical reactivity descriptors
provide novel insights into these ligands that can be used in the design of new COVID-19 treatments.