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In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene

Karolina Kula¹, Emilia Kuś¹

¹Cracow University of Technology, Faculty of Chemical Engineering and Technology, Warszawska 24, 31-155 Cracow, Poland.

International Journal of Molecular Sciences

|September 27, 2025

Abstract:

1,3-Butadiene and its analogues constitute an important raw material in the petrochemical industry. What is more, due to their specific structure, these compounds are attractive components in the synthesis of heterocyclic compounds. Modification of the 1,3-butadiene structure allows obtaining compounds characterized by different reactivity and possessing various biological properties. In order to thoroughly investigate this phenomenon, an analysis of 20 compounds, including 1,3-butadiene and its analogues, was carried out. For this purpose, a study based on MEDT, ADME, and PASS was performed. In this research, changes in electronic properties and basic physicochemical parameters under the presence of various substituents at various positions in the structure of 1,3-butadiene were studied. At the end, the influence of modifications on biological activities for the tested compounds was evaluated. Based on the presented results, it was found that substituent modifications cause significant changes in both electronic structures and in physicochemical properties of all the compounds. This fact is probably caused by the small size of the considered compounds. On the other hand, the main preferences for the most important active sites in the tested molecules remain the same due to the presence of a strongly conjugated system of double bonds.

Keywords:

ADME MEDT PASS conjugated diene electronic reactivity indices in silico physicochemical properties substituent effect

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