Litcius/Paper detail

Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus

Jia‐Bao Liu, Rosary Maria Singaraj

2021International Journal of Quantum Chemistry27 citationsDOI

Abstract

Abstract Topological indices are the molecular descriptors that characterize the formation of chemical compounds and they assist us to predict certain physical–chemical properties like molar refraction, molar volume, chromatographic behavior, boiling point, heat of vaporization and partition coefficient. The computation of the topological index of a drug design enable researchers to have a high quality conception of the physical science and bioorganic characteristics of drugs. Reverse degree based topological indices play important role for calculation of topological descriptor. Para‐line graphs are used to illustrate the molecular structure in another way and these illustrations are valuable in structural chemistry. In this article, we present some reverse degree based topological indices namely, the reverse general Randic index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, the reverse forgotten index, the reverse Balaban index and different types of Zagreb indices for the para‐line graph of Remdesivir. The results attained can help in the design of new medicine for the prevention of corona virus.

Topics & Concepts

Topological indexTopology (electrical circuits)Boiling pointGraphQuantitative structure–activity relationshipMolecular graphIndex (typography)Topological quantum numberChemistryComputer sciencePhysicsComputational chemistryMathematicsThermodynamicsCombinatoricsTheoretical computer scienceStereochemistryQuantum mechanicsWorld Wide WebComputational Drug Discovery MethodsGraph theory and applicationsFree Radicals and Antioxidants