Exploring Cinnamic Acid Multitarget Hybrids in Terms of 2D-QSAR

Autor:	Aikaterini Peperidou, Dimitra Hadjipavlou-Litina
Rok vydání:	2019
Předmět:	0303 health sciences 03 medical and health sciences Quantitative structure–activity relationship chemistry.chemical_compound 010405 organic chemistry Chemistry Stereochemistry 01 natural sciences Cinnamic acid 030304 developmental biology 0104 chemical sciences Hybrid
Zdroj:	International Journal of Quantitative Structure-Property Relationships. 4:34-98
ISSN:	2379-7479 2379-7487
Popis:	Cinnamic acids hybrids present a variety of significant biological activities and are characterized as pleiotropic agents. The 2D- QSAR analysis presented here attempts to identify the structural features and physicochemical properties of cinnamic acids hybrids presenting: a) antitumor activity; b) immunosuppressive activity; c) inhibitory activity on various enzymes; d) antioxidant activity. A 2D-QSAR analysis was carried out for 26 data sets of compounds taken from the literature using the C-QSAR program of Biobyte. In 5 cases hydrophobicity appeared to be important. Steric factors in the form of overall molar refractivity (CMR), molar refractivity of the substituents (MR), molar volume (MgVol) and the Verloop Sterimol parameters have a significant impact on the biological activity whereas electronic parameters as Hammett σp, σm, σo or Σσ appear in most of the cases. The anticancer as well as anti-inflammatory and antioxidant activities of caffeic acid hybrids are governed by lipophilicity, electron and stereochemical factors.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::96e4ef9b0e9ecaf734aefa52ef84934d https://doi.org/10.4018/ijqspr.2019070103 Zobrazit plný text záznamu