The Intervention of oil constituents from Garcinia kola against epidermal growth factor receptor in breast cancer using in-silico analysis

Folayan, A. D.; Akintunde, J. K.; Akamo, Adio J.; Oyelakin, A. S.

doi:10.1016/j.imu.2023.101297

Cited by 2 publications

(2 citation statements)

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“…Computational biology tool called Induced Fit Docking, (IFD) provides a precise way of predicting the binding attraction of new inhibitors against the protein crystal (Folayan et al, 2023;Iwaloye et al, 2020).…”

Section: Induced Fit Dockingmentioning

confidence: 99%

“…Studies showed that kolaviron, a biflavonoid from Garcinia kola seed, prohibited oxidative stress and lipid peroxidation in the commencement stage of colon cancer (Eboh et al, 2015), while it showed strong inhibitory activity on aromatase of breast cancer (Elekofehinti et al, 2016). Likewise, study has proven that the essential oil from Garcinia kola seed has in vitro antioxidant and anticancer properties ( Folayan et al, 2023;Olatunde et al, 2021).…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

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In-silico Study of Novel Dimeric flavonoid (OC251FR2) from the Seeds of Garcinia kola Heckel (Clusiaceae) Against Alpha Estrogen Receptor (ER-α) of Breast cancer

Eugene-Osoikhia,

Odozi,

Yeye

et al. 2024

Preprint

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In silico approach was used to investigate the inhibitory activities of a novel dimeric flavanonol OC251FR2 (3,3'-oxybis(5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one)-3,3'-oxybis(5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one) isolated from the chloroform fraction of Garcinia kola, against alpha Estrogen receptor (ER-α); a major contributor to the growth of breast cancer. The docking was conducted using Maestro module 13.5 to obtained the ER-α PDB (5W9C) from NCBI. The OC251FR2 was docked using ligprep module with 4-hydroxytamoxifen being the reference drug. The qikpro was used to investigate the drug-likeliness while ligand docking and induced fit docking were used to investigate the interaction and binding affinity of the ligands with the active sites of the PDB. The result shows that the isolated OC251FR2 interact more with amino acids in the active sites via H-bond, pi-pi interaction than the reference drug 4-Hydroxytamoxifen. The drug-likeliness determined by qikpro shows that OC251FR2 violated three of the Lipinski rules of 5, and also have percent oral absorption. The quantum mechanics values show that OC251FR2 have similar properties comparable to the reference drug 4-hydroxytamoxifen. Hence, can serve as potential lead against alpha Estrogen receptor (ER-α).

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Section: Induced Fit Dockingmentioning

confidence: 99%