ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices

Abstract

AbstractChemical graph theory is one of the important fields in mathematical chemistry which provides a useful tool called topological indices which transforms chemical structure of a molecule into a numerical value. Topological indices are used to investigate physicochemical properties, pharmaco‐kinetic properties, biological activity in quantitative structure property relationship (QSPR) and quantitative structure–activity relationship. The most life‐threatening disease the world facing is COVID‐19 and its prominent variants like alpha, beta, delta and omicron variants. The delta and omicron variants are deemed one of the most contagious strains of the SARS‐CoV‐2 virus. Since there is no exact drug for these variants, but researches are been carried out with some existing and new drugs which are effective against delta and omicron variants. Favipiravir, Baricitinib, Fluvoxamine, Nirmatrelvir and Molnupiravir are some of the drugs currently used to treat COVID‐19 omicron variant. In this paper QSPR model is designed to predict some selected physicochemical properties and ADMET properties of the above aforesaid drugs by using some degree‐based indices such as first K Banhatti index, second K Banhatti index, first K hyper Banhatti index, second K hyper Banhatti index, modified first K Banhatti index, modified second K Banhatti index and harmonic K Banhatti index via M‐Polynomial. The relationship analyses for the physicochemical and ADMET properties with the degree‐based indices are done by using the quadratic and cubic regression method respectively. The results obtained can be expanded to correlate several other properties associated with drugability of potential candidates that can further be utilized to construct a disease‐based library of drugs.