Density based topological indices are computed for the antiviral drugs used to treat monkeypox disease. The quantitative structure property relationship analysis is carried out to predict the physicochemical and pharmacokinetic properties of the drugs through quadratic regression. The results show that the computed topological indices exhibit a strong correlation for physicochemical/pharmacokinetic properties of the drugs.

Abstract

Numerous viral diseases endure to develop causing serious community health issues. One of such diseases is monkeypox, which is a viral zoonotic disease, found primarily in remote areas of Central and West African countries and is sporadically spread to other countries. The virus is transmitted to people through contact with infected animals and also from person to person through respiratory droplets, bodily fluids and skin lesions of infected individuals. There are no specific drugs to treat monkeypox virus. This virus is similar to smallpox and belongs to Orthopoxvirus family. The smallpox drugs are recommended to treat monkeypox disease. There are few antiviral drugs such as Cidofovir, Valacyclovir, Famciclovir, Acyclovir, Tecovirimat, and Brincidofovir used for treating monkeypox disease. A chemical molecule/structure can be considered as a graph G=V,E where V is the set of atoms and E is the set of bonds between the atoms. A molecular descriptor of the molecular graph/structure G is a numerical value of G. The numerical values of molecular descriptors are used to quantitatively describe the physical and chemical information of the molecules. In this article, density based topological descriptors are computed for the molecular graphs of the above aforesaid drugs to treat monkeypox disease to carry out QSPR analysis through the quadratic regression to predict physicochemical and ADMET properties of monkeypox drugs.