持续的COVID-19大流行继续在全球范围内构成重大挑战,尽管广泛接种疫苗。研究人员正在积极探索抗病毒治疗方法,以评估其对新兴病毒变种的疗效。研究的目的是采用M多项式,邻域M-多项式方法和QSPR/QSAR分析,以评估包括洛匹那韦在内的特定抗病毒药物,利托那韦,阿比多尔,沙利度胺,氯喹,羟氯喹,Theaflavin和Remdesivir.在分子多图上利用基于程度和基于邻域程度和的拓扑指数揭示了对这些药物的物理化学性质的见解,如极性表面积,极化率,表面张力,沸点,汽化焓,闪点,摩尔屈光度和摩尔体积对于预测它们对病毒的功效至关重要。这些性质影响溶解度,渗透性,和药物的生物利用度,这反过来又影响它们与病毒靶标相互作用并抑制病毒复制的能力。在QSPR分析中,分子多重图产生了超过简单图的显著相关系数:摩尔折射(MR)(0.9860),极化率(P)(0.9861),表面张力(ST)(0.6086),使用基于程度的指数的摩尔体积(MV)(0.9353),和闪点(FP)(0.9781),使用邻域度和指数的表面张力(ST)(0.7841)。QSAR模型,通过多重线性回归(MLR)构建,在0.05的显着性水平上采用反向消除方法,显示出有希望的预测能力,突出了生物活性IC50(半最大抑制浓度)的重要性。值得注意的是,Remdesivir的预测值和观测值与OBSpIC50=6.01的比对,predpIC50=6.01(pIC50代表IC50的负对数)强调了基于多重图的QSAR分析的准确性。主要目标是展示多重图对QSPR和QSAR分析的宝贵贡献,提供对分子结构和抗病毒特性的重要见解。物理化学应用的整合增强了我们对影响抗病毒药物疗效的因素的理解,对于有效对抗新出现的病毒株至关重要。
The ongoing COVID-19 pandemic continues to pose significant challenges worldwide, despite widespread vaccination. Researchers are actively exploring antiviral treatments to assess their efficacy against emerging virus variants. The aim of the study is to employ M-polynomial, neighborhood M-polynomial approach and QSPR/QSAR analysis to evaluate specific antiviral drugs including Lopinavir, Ritonavir, Arbidol, Thalidomide, Chloroquine, Hydroxychloroquine, Theaflavin and Remdesivir. Utilizing degree-based and neighborhood degree sum-based topological indices on molecular multigraphs reveals insights into the physicochemical properties of these drugs, such as polar surface area, polarizability, surface tension, boiling point, enthalpy of vaporization, flash point, molar refraction and molar volume are crucial in predicting their efficacy against viruses. These properties influence the solubility, permeability, and bio availability of the drugs, which in turn affect their ability to interact with viral targets and inhibit viral replication. In QSPR analysis, molecular multigraphs yield notable correlation coefficients exceeding those from simple graphs: molar refraction (MR) (0.9860), polarizability (P) (0.9861), surface tension (ST) (0.6086), molar volume (MV) (0.9353) using degree-based indices, and flash point (FP) (0.9781), surface tension (ST) (0.7841) using neighborhood degree sum-based indices. QSAR models, constructed through multiple linear regressions (MLR) with a backward elimination approach at a significance level of 0.05, exhibit promising predictive capabilities highlighting the significance of the biological activity I C 50 (Half maximal inhibitory concentration). Notably, the alignment of predicted and observed values for Remdesivir\'s with obs p I C 50 = 6.01 ,pred p I C 50 = 6.01 ( p I C 50 represents the negative logarithm of I C 50 ) underscores the accuracy of multigraph-based QSAR analysis. The primary objective is to showcase the valuable contribution of multigraphs to QSPR and QSAR analyses, offering crucial insights into molecular structures and antiviral properties. The integration of physicochemical applications enhances our understanding of factors influencing antiviral drug efficacy, essential for combating emerging viral strains effectively.