Computational analysis of antiviral drugs using topological descriptors

被引：2
作者：
Fraz H.M. [1 ]
Ali K. [1 ]
Nadeem M.F. [1 ]
机构：
[1] Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore
来源：
Computers in Biology and Medicine | 2024年 / 175卷
关键词：
Acyclovir; Antiviral drugs; Cidofovir; Herpesviruses; QSPR analysis; Topological descriptor; Valacyclovir;
D O I：
10.1016/j.compbiomed.2024.108529
中图分类号：
学科分类号：
摘要：
Many health challenges are attributed to viral infections, which represent significant concerns in public health. Among these infections, diseases such as herpes simplex virus (HSV), cytomegalovirus (CMV), and varicella-zoster virus (VZV) infections have garnered attention due to their prevalence and impact on human health. There are specific antiviral medications available for the treatment of these viral infections. Drugs like Cidofovir, Valacyclovir, and Acyclovir are commonly prescribed. These antiviral drugs are known for their efficacy against herpesviruses and related viral infections, leveraging their ability to inhibit viral DNA polymerase. A molecular descriptor is a numerical value that correlates with specific physicochemical properties of a molecular graph. This article explores the calculation of distance-based topological descriptors, including the Trinajstic, Mostar, Szeged, and PI descriptors for the aforementioned antiviral drugs. These descriptors provide insights into these drugs’ structural and physicochemical characteristics, aiding in understanding their mechanism of action and the development of new therapeutic agents. © 2024 Elsevier Ltd
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