M‐Polynomial and NM‐Polynomial of Used Drugs against Monkeypox

Abstract

Monkeypox has recently re-emerged. Since monkeypox has started to be seen in many countries without an epidemic, studies have started on new drugs used to treat this disease. Drug discovery is a challenging process. To alleviate this process, molecular descriptors used to predict the physical, chemical, and biological properties of chemical structures are studied. Molecular descriptors are numerical values of a chemical structure represented by a graph. In this study, M-polynomial and neighborhood M-polynomial molecular descriptors of drugs used and candidates for use in monkeypox are calculated and these descriptors are compared.

Comparative study of domination parameters with the π‐electronic energy of benzenoid hydrocarbons

“…The chemical graph theory is the branch of graph theory which deals with the states of energy of electrons in a molecule. Topological descriptors are numerical values associated to the molecular graphs, which are used for the prediction of physical, chemical, and biological properties of molecular compounds see [1][2][3]. For more explanation and undefined notions and terminologies subject to chemical/molecular graph theory, the reader is refer to see [4,5].…”

“…A molecular graph constitute the skeletons of unsaturated hydrocarbon of molecules and molecular compounds in which the vertices corresponds to non-hydrogen atoms while the edges of this graph correspond to covalent bonds between atoms.The chemical graph theory is the branch of graph theory which deals with the states of energy of electrons in a molecule. Topological descriptors are numerical values associated to the molecular graphs, which are used for the prediction of physical, chemical, and biological properties of molecular compounds see [1][2][3]. For more explanation and undefined notions and terminologies subject to chemical/molecular graph theory, the reader is refer to see [4,5].Quantitative structure activity (QSAR) or quantitative structure property relationship (QSPR) methods provide efficient correlation of chemical and physical properties as well as the bioactivities of chemical/molecular graphs.…”

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

“…The antiviral drugs such as Cidofovir, Valacyclovir, Famciclovir, Acyclovir, Tecovirimat, and Brincidofovir are used for treating monkeypox disease. In reference [27] M‐polynomial and NM‐polynomial of the chemical structure are computed for drugs used to treat monkeypox disease.…”