Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties

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 where is the set of atoms and is the set of bonds between the atoms. A molecular descriptor of the molecular graph/structure is a numerical value of . 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.

Geometric approach to vertex‐degree‐based topological indices–Elliptic Sombor index, theory and application

“…In the literature several dozen of such vertex‐degree‐based descriptors have been considered [1–4], some of which found noteworthy chemical and pharmacological applications, see for example, [5–7]. In what follows, a few among these indices will be mentioned: first Zagreb ( M 1 ), second Zagreb ( M 2 ), Albertson ( Alb ), forgotten ( F ), Sombor ( SO ), defined as: $$...$$…”