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Witaminy z grupy B : opis właściwości fizykochemicznych oraz bioaktywności z wykorzystaniem przykładowych narzędzi cheminformatycznych

Banach Sylwia, Jezierska Aneta

Wiadomości Chemiczne

2023

[Z] 77, 9-10

873--896

This paper presents a literature review of the biochemistry of vitamins B and the results of in silico physicochemical properties and bioactivity studies. The description was performed by cheminformatics tools closely related to the field of Medicinal Chemistry. It allows us to predict a great number of properties e.g. logP, TPSA, molecular volume or bioactivity associated with the chosen proteins (like kinases, proteases etc.). These investigations were carried out with the use of cheminformatics web tool Molinspiration. Its great advantages are mainly its wide availability, ease of application and quick analysis of small compounds. Thanks to the comparison with literature data of well–known B vitamins, it is possible to confirm that current cheminformatic web tools provide high reliability of the results and can support Drug Design methods.

On knowledge discovery and representations of molecular structures using topological indices

Alsaadi Fawaz E., Bokhary Syed Ahtsham Ul Haq, Shah Aqsa, Ali Usman, Cao Jinde, Alassafi Madini Obad, Rehman Masood Ur, Rahman Jamshaid Ul

Journal of Artificial Intelligence and Soft Computing Research

2021

Vol. 11, No. 1

21--32

The main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC4 (fourth version of ABC), GA(geometric arithmetic) and GA5(fifth version of GA) indices of some networks sheet. These networks include: octonano window sheet; equilateral triangular tetra sheet; rectangular sheet; and rectangular tetra sheet networks.