Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

Abstract

SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world. Presently, there is no specific antiviral treatment for COVID-19. To tackle the outbreak, a number of drugs are being explored or have been utilized based on past experience. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes. In order to determine topological characteristics of graphs, coindices (topological) take nonadjacent pair of vertices into account. In this study, we introduced CoM-polynomial and numerous degree-based topological coindices for several antiviral medicines such as lopinavir, ritonavir remdesivir, hydroxychloroquine, chloroquine, theaflavin, thalidomide, and arbidol which were studied using the CoM-polynomial approach. In the QSPR model, the linear regression approach is used to analyze the relationships between physicochemical properties and topological coindices. The findings show that the topological coindices under investigation have a substantial relationship with the physicochemical properties of possible antiviral medicines in question. As a result, topological coindices may be effective tools for studying antiviral drugs in the future for QSPR analyses.

Structural investigation of carbon nanocone through topological coindices

“…They are used in forecasting the physicochemical properties of the compounds using the molecular structure. Topological indices are existing for adjacent pair of vertices but topological coindices are non-adjacent pair of vertices [41][42][43][44][45][46][47][48].…”

Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules

“…Moreover, as we can see from Figures 2-9, the cubic and linear regression models behave almost the same except for boiling point and enthalpy of vaporization. existing models pertaining to degree and reverse degree [30,31,33,37,45]. Moreover, our proposed models for the data set consist of 12 COVID-19 drug compounds, whereas the existing models mostly focus on eight compounds [30,31,37,45] and the recent one has ten compounds [33].…”

“…We now conclude this section by a comparative analysis of our proposed regression models based on the modified reverse degree over the existing models pertaining to degree and reverse degree [30,31,33,37,45]. Moreover, our proposed models for the data set consist of 12 COVID‐19 drug compounds, whereas the existing models mostly focus on eight compounds [30,31,37,45] and the recent one has ten compounds [33]. In general, our models have greater predicting potential for properties such as polarization, molar volume, heavy atom count, molecular refraction, molar weight, and complexity with correlations close to 0.99.…”

“…Jung et al [18] proposed reverse atom bond connectivity index and reverse geometric arithmetic index, and then reverse degree indices have attracted many researchers for computing chemical structures [19][20][21] and molecular drugs [22][23][24]. In recent papers [25][26][27][28][29][30][31] various distance/degree based topological indices of dexamethasone, molnupiravir, baricitinib, ribavirin, pioglitazone, favipiravir, nirmatrelivir, and temperature based topological indices [32] of sofosbuvir, ribavirin were computed and the reverse degree-based topological indices of certain COVID-19 drugs were discussed [33].…”

Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment

“…Yang et al [23] computed topological coindices of hydroxyethyl starch conjugated with hydroxychloroquine. Kirmani et al [24] by considering various coindices for some antiviral drugs, showed that these topological coindices have a significant correlation with the physicochemical properties of antiviral drugs. In [25] a QSAR model of anthracycline drugs using the Zagreb indices and several other topological indices was developed.…”