Abstract
Molecular topology is a portion of mathematical chemistry managing the logarithmic portrayal of chemical materials, permitting a tremendous yet straightforward characterization of the compounds. Concerning the traditional physical-chemical descriptors, it is conceivable to set up direct quantitative structure-activity relationship methods to associate with such descriptors termed topological indices. In this study, we have developed the mathematical technique to study the Wiener polarity index of chemical materials without squares. We have taken the cancer treatment drugs such as lenvatinib and cabozantinib to illustrate our approach. In addition, we explored the inherent property of silicate, Sierpiński, and octahedral-related complex materials that the edge set can be decomposed in such a way that any edge in the same part of the decomposition has an equal number of neighboring vertices and applied the technique to derive the formulae for these materials.
Highlights
Drug discovery is the procedure through which potential new helpful substances are established by utilizing a combination of computational, experimental, translational, and clinical models
There are several incredible methodologies for drug design and drug database screening [1,2,3]. e quantitative structure activity and property relationships (QSAR/QSPR) are mathematical models that endeavor to transmit the structure-derived features of a compound to its biological or physico-chemical movement. e relevance of QSAR/QSPR advance in scientific research starts with the idea of the assortment of the input data from databases, the explanation of molecular descriptors which describes important information of the composed molecules, and through an explicit method to decrease the number of descriptors to the most instructive descriptors, and the last part is the chemoinformatic tools which are used to assemble models that describe the pragmatic relationship between the structure and property or activity
Topological indices (TIs) are usually considered the atomic arrangement of compounds such as atomic size, shape, branching, nearness of heteroatoms, and various bonds [6,7,8,9,10]. e handiness of TIs in QSPR and QSAR contemplates has been broadly illustrated [4], and they likewise have been utilized as a proportion of auxiliary structural similarity or diversity by their application to databases created by PC. e idea of topological indices originated from the work of Wiener, while he was functioning on the paraffin boiling points using Wiener and Wiener polarity indices [5]
Summary
Drug discovery is the procedure through which potential new helpful substances are established by utilizing a combination of computational, experimental, translational, and clinical models. E quantitative structure activity and property relationships (QSAR/QSPR) are mathematical models that endeavor to transmit the structure-derived features of a compound to its biological or physico-chemical movement. E relevance of QSAR/QSPR advance in scientific research starts with the idea of the assortment of the input data from databases, the explanation of molecular descriptors which describes important information of the composed molecules, and through an explicit method to decrease the number of descriptors to the most instructive descriptors, and the last part is the chemoinformatic tools which are used to assemble models that describe the pragmatic relationship between the structure and property or activity. E handiness of TIs in QSPR and QSAR contemplates has been broadly illustrated [4], and they likewise have been utilized as a proportion of auxiliary structural similarity or diversity by their application to databases created by PC. We study the Wiener polarity index of C4-free graphs and implement our technique to cancer treatment drugs, silicate, Sierpinski, and octahedral-related networks
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
