Computing SS Index of Certain Dendrimers

Abstract

The numerical descriptor gathers the data from the molecular graphs and helps to know the characteristics of the chemical structure known as topological index. The QSAR/QSPR/QSTR studies are benefited with the significant role played by topological indices in the drug design. Topological indices provide the information about the physical/chemical/biological properties of chemical compounds. The Zagreb indices are widely studied because of their extensive usage in chemical graph theory. Inspired by the earlier work on inverse sum indeg index (ISI index), novel topological index known as SS index is introduced and computed for four dendrimer structures. Also, the strong correlation coefficient between SS index and 5 physico-chemical characteristics such as boiling point (bp), molar volume (mv), molar refraction (mr), heats of vaporization (hv), and critical pressure (cp) of 67 alkane isomers have been determined. It is found that newly introduced index has shown good correlation in comparison with three most popular existing indices (ISI index and first and second Zagreb indices). In the last part, the mathematical properties of SS index are discussed.

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

“…The motivation here is taken through the concept how multiple drugs (structures) are distinguished, and their dominance can be ranked when they get investigated for multiple criteria’s keeping in concern as chemical indices. The QSPR modeling has been performed for 11 chemical indices, namely first Zagreb index , second Zagreb index [ 20 ], atom bond connectivity index [ 21 ], inverse sum deg index IS(D) [ 22 ], symmetric division deg index SS(D) [ 23 ], Sombor index SO(D) [ 24 ], augmented Zagreb index A(D) [ 25 ], Randić index R(D) [ 26 ], reduced reciprocal Zagreb index RR(D) [ 27 ], harmonic index H(D) [ 28 ] and forgotten index F(D) [ 29 ].…”

Structural investigation of carbon nanocone through topological coindices

“…Recently, Zhao et al [57] introduced the index of a graph for adjacent vertices. The non‐adjacent vertices of topological coindex is defined as …”

New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes

“…Due to the huge number of isomers of alkanes, determining the physicochemical properties of all compounds experimentally is an impossible task, so it is very meaningful to establish an estimation method. Until now, people have gradually established many valuable estimation methods, − such as (i) group-contribution (GC) methods, ,,,,,,, (ii) estimating one physicochemical property from that of other compounds, <...…”

“…Until now, people have gradually established many valuable estimation methods, 1−95 such as (i) group-contribution (GC) methods, 4,9,18,37,54,55,70,86 (ii) estimating one physicochemical p r o p e r t y f r o m t h a t o f o t h e r c o mpounds, 1,2,8, 14,16,17,19,20,22,24,36,39,45,48,57,[64][65][66]74,75,78,85,89 (iii) l i q u i d e q u a t i o n s o f s t a t e s ( E o S ) -b a s e d m e t hods, 3,5,7,11,13,21,25,26,31,34,40,41,46,47,49−51,53,61,88,90−92 and (iv) q u a n t i t a t i v e s t r u c t u r e − p r o p e r t y r e l a t i o n s h i p s (QSPRs). 15,30,38,42,44,52,56,59,60,[67][68][69][71][72][73]77,[80][81][82]87,…”

“…Until now, people have gradually established many valuable estimation methods, 1 − 95 such as (i) group-contribution (GC) methods, 4 , 9 , 18 , 37 , 54 , 55 , 70 , 86 (ii) estimating one physicochemical property from that of other compounds, 1 , 2 , 8 , 14 , 16 , 17 , 19 , 20 , 22 , 24 , 36 , 39 , 45 , 48 , 57 , 64 − 66 , 74 , 75 , 78 , 85 , 89 (iii) liquid equations of states (EoS)-based methods, 3 , 5 , 7 , 11 , 13 , 21 , 25 , 26 , 31 , 34 , 40 , 41 , 46 , 47 , 49 − 51 , 53 , 61 , 88 , 90 − 92 and (iv) quantitative structure–property relationships (QSPRs). 15 , 30 , 38 , 42 , 44 , 52 , 56 , 59 , 60 , 67 − 69 , 71 − …”