Targeting highly resisted anticancer drugs through topological descriptors using VIKOR multi-criteria decision analysis

Abstract

The disease cancer is expanding on high spans in virtually all over the world, and undoubtedly, the research through all the aspects of sciences for each of its perspective is a great cause in reducing its severeness and symptoms. Chemotherapy is itself a cure to cancer as it helps in controlling the formation of cancerous cells but leaving multiple side effects on a human body. In this research work, we targeted 21 anticancer drugs that are in taken by the patients in combinations during chemotherapies. We introduce another branch of mathematics named as OR (Operations Research) linking to the chemical graph theory. Chemical graph theory allows us to generate highly resistant research on any structure via quantitative structure property relationship (QSPR) modeling to explore and develop new compounds for drugs. In this research study, we visualized what else the QSPR could provide when it comes to ranking drugs. We visualized the results obtained for boiling points and enthalpy of vaporizations through QSPR as the values of correlation coefficients and the errors generated under unique QSPR modeling. The implementation of VIKOR provides the best ranking for each of anticancer drugs when keeping in concern the specified properties, and the conclusions from this research work show another path to biologist scientists to create best combinations keeping in concern the study generated from QSPR. Supplementary Information The online version contains supplementary material available at 10.1140/epjp/s13360-022-03469-x.

MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug–Enzyme Interactions

“…This is a freely available open-source Java library that provides methods for many common computational chemistry tasks. This library is able to calculate different types of MD, such as hybrid, constitutional, topological, electronic and geometrical; however, this work used only topological descriptors since drug activity is strictly related to their physicochemical properties, which can be encoded by this kind of descriptors [ 44 ]. In any case, before building the models, a specific feature selection process was performed in order to identify the more relevant MD to be used in the model.…”

Structure‐property modeling of pharmacokinetic characteristics of anticancer drugs via topological indices, multigraph modeling and multi‐criteria decision making

“…This allowed us to make well-informed decisions while considering the significance of each criterion. Recently in the year 2022 and 2023, authors have studied the behavior of drug structures via topological indices using TOPSIS, SAW and VIKOR methods [26][27][28]. Other recent applications from diverse disciplines, highlights the significance of weighting approaches in MCDM, refer [25,[29][30][31].…”

Prioritizing Asthma Treatment Drugs through Multicriteria Decision Making

“…The VIKOR approach is a practical and simple way to determine the suitable drugs for a patient. Li et al used an objective approach to handle criteria weighting [ 31 ] while applying the VIKOR method to determine optimal rankings for various anticancer drugs, achieving results for properties such as boiling points and enthalpy of vaporization using QSPR. Guoping Zhang et al ranked specific networks by applying the SAW method and TOPSIS method [ 32 ], and they determined criteria weights using the entropy method.…”