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

被引:52
作者
Arockiaraj, Micheal [1 ,3 ]
Greeni, A. Berin [2 ]
Kalaam, A. R. Abul [2 ]
机构
[1] Loyola Coll, Dept Math, Chennai, India
[2] Vellore Inst Technol, Sch Adv Sci, Chennai, India
[3] Loyola Coll, Dept Math, Chennai 600034, India
关键词
COVID-19; drugs; quantitative structure property relationship; reverse degree edge partition; topological indices; QSPR;
D O I
10.1002/qua.27136
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The major challenges encountered by medical researchers in developing new drugs are time consumption, increased cost, establishing a safety profile for the drugs, poor solubility, and inadequate experimental data. In its theoretical aspects, chemical graph theory plays a vital role in drug design and development by analyzing the structural parameters of molecules. Topological indices aim at the mathematical representation of a molecular structure, which is used to analyze the effectiveness of drugs and enhance the drug development process. In this study, we consider certain recently used drugs such as dexamethasone, molnupiravir, nirmatrelvir, ivermectin, ribavirin, baricitinib, favipiravir, duvelisib, L-ascorbic acid, sofosbuvir, remdesivir, and pioglitazone for omicron, delta and other variants of coronaviruses. For these drug molecules, we propose a generalized form of reverse degree parameters and compute their associated topological indices with limiting behaviors. We undertake QSPR study on the potential of generalized reverse-degree indices using linear and cubic regression models.
引用
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页数:14
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