Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

Author:

Salakovic Benjamin1,Kovacevic Strahinja1ORCID,Karadzic-Banjac Milica1ORCID,Jevric Lidija1ORCID,Podunavac-Kuzmanovic Sanja1ORCID,Antonovic Dusan2

Affiliation:

1. University of Novi Sad, Faculty of Technology Novi Sad, Department of Applied and Engineering Chemistry, Novi Sad, Serbia

2. University of Belgrade, Faculty of Technology and Metallurgy, Belgrade, Serbia

Abstract

In the present paper, the chemometric analysis, ranking and selection of the most suitable in silico lipophilicity parameters of eight alkyl and cycloalkyl s-triazine derivatives were carried out. The lipophilicity parameters were calculated using various computational approaches and computer programs. The conducted analysis is the basis for further studies aimed to define, compare and examine the influence of alkyl and cycloalkyl substituents, introduced in 6-chloro-1,3,5-triazine-2,4-diamine structure, on molecular lipophilicity and bioactivity. The chemometric methods used in the study are pattern recognition methods, such as hierarchical cluster analysis (HCA) and sum of ranking differences (SRD). The obtained ranking results indicate that the following in silico lipophilicity descriptors can be chosen as the most suitable for interpretation of lipophilicity of the studied series of s-triazine derivatives: AlogP, MlogP, WLOGP, logPKLOP and logPPHYS. The lipophilicity descriptor iLOGP was marked as the least suitable lipophilicity descriptor of the studied series of compounds. The ranking results were validated by 7-fold cross-validation approach and by comparison of ranks by random numbers (CRRN).

Funder

Ministry of Education, Science and Technological Development of the Republic of Serbia

Publisher

National Library of Serbia

Subject

General Engineering

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