Publication: Theoretical insight on structural activities and targets of Kaempferol Glycosides
Date
2021
Authors
Dra. Gerli-Candia, Lorena
Anbazhakan, K.
Praveena, R.
Sadasivam, K.
Salgado, Guillermo
Cardona, Wilson
Alvarado-Soto, Leonor
Ramirez-Tagle, Rodrigo
Journal Title
Journal ISSN
Volume Title
Publisher
Revistes Catalanes amb Accés Obert - RACO
Abstract
Metabolite profile always hold important place for flavonoids as they are the major promoters of secondary metabolism in human body. For decades numerous flavonoids are explored for their structural activities which in turn helped them to meet various health promoting applications such as radical scavenging activity. Apart from conventional flavonoids their derivatives are also tend to exhibit similar kind of structural activity. Therefore, in the present work afzelin and juglanin – the glycosyl derivatives of kaemepferol an established flavonoid are subjected to structural activity relationship analysis using density functional theory. The structures of the two kaempferol glycosides are optimized and the optimized geometry is simulated to obtain frontier orbitals, electrostatic potential energy and molecular descriptors. The obtained results suggest that maximum amount of charge is accumulated over B-ring of two flavonoids, thus prefers to act as better electron donating region. Target predicted for two flavonoids over homosapien class reveal that the flavonoid highly prefers lyase and enzymatic targets for inhibition purpose.
Description
Keywords
Kaempferol glycosides, Structural activity, Target prediction