In silico analysis
of modified quinine derivatives and their inhibitory implications on Covid variants
Anjana S., Maria Linsha and Jayakumar K.
Res. J. Biotech.; Vol. 20(3); 19-29;
doi: https://doi.org/10.25303/203rjbt019029; (2025)
Abstract
Corona viruses are a wide category of viruses classified as Orthoviridae. They were
previously documented in the 1920s as an acute respiratory infection that causes
disorders in chickens, bats and humans. Since 2019, it has posed a severe threat
to the world. Many variants have emerged including Delta viruses, Omicron and others.
The severity and side effects of these viral diseases are worsening by the day and
no effective treatment is available. COVID-19 symptoms include fever, cough, weariness,
loss of taste and smell, sour throat and other mild to severe symptoms such as difficulty
in breathing or shortness of breath, loss of speech and chest pain. These viral
diseases even have an impact on mortality rates. Vaccination is being utilised as
a preventive measure. Because no single treatment is thought to be effective against
the corona virus, antimalarial drugs such as hydroxychloroquine, chloroquine, amodiaquine,
quinine, lumefantrine, mefloquine, primaquine and halofantrine were employed. There
have been no studies on the modified samples of these chemicals and their efficiency
against the covid virus.
As a result, the focus of this work was mostly on the utility of these anti-malarial
drugs which were adjusted in silico using Gauusian view and optimised and afterward
docked using Autodock vina to understand the binding affinity. The binding affinity
is calculated using command prompt software. The inclusion of functional groups
transformed these molecules. These modified and unmodified compounds were docked
against the proteins Angiotensin-converting enzyme 2 (SARS-CoV 2) and Omicron spike
protein in this study. A comparison study was also conducted between SARS-CoV 2
protein and Omicron spike protein and it was discovered that there is variation
in affinity between different modified and unmodified antimalarial medicines. Docking
research shows that modified Hydroxychloroquine, Chloroquine, Amodiaquine, Quinine,
Lumefantrine, Mefloquine, Primaquine and Halofantrine medicines are more efficacious
than unmodified ones. Additional clinical testing may be warranted.
