Development and validation of TLC-densitometry method for quantification of tetraprenyltoluquinone in the stem bark hexane extract of Garcinia cowa roxb

Susanti, Meri; Pratama, Ardeza Renando; Suryani, Mesa Irna; Suryati,; Hamidi, Dachriyanus

doi:10.1016/j.heliyon.2022.e10437

Cited by 3 publications

(1 citation statement)

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“…Research is conducted to obtain anticancer drugs by searching for natural compounds derived from plants such as Garcinia cowa Roxb, found in West Sumatra. Cytotoxic activity test research that has been carried out on this plant extract includes research on ethanol extract from Garcinia cowa (G. cowa) fruit peel, which has a cytotoxic effect on T47D breast cancer cells with an IC50 value of 19.33 µg/ml and ethanol extract of the bark also has a cytotoxic effect with an IC50 value of 5.10 µg/ml [4][5][6]. The dichloromethane fraction from fruit peel can induce apoptosis in cervical cancer cells tested on the HeLa cell line [7].…”

Section: Introductionmentioning

confidence: 99%

Unravelling the Interaction Between Garcinisidone-a and Her2 Protein in Breast Cancer: A Computational Study

FURQAN,

DACHRIYANUS,

SUSANTI

et al. 2024

Int J App Pharm

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Objective: One substance found in the leaves of Garcinia cowa Roxb that has anticancer properties is garcinisidone-A. The study aims to simulate the docking of garcinisidone-A (Gar-A), molecular dynamics, and predict the ADME by predicting the binding of the HER2 protein in breast cancer cells and developing new drug candidate options for cancer treatment, often starting with computational analysis. Methods: The research method involves computational utilization of pkCSM applications, Gar-A docking simulation with the HER2 protein using Gnina software version 1.0.2, and molecular dynamics conducted with GROMACS 2022.2 and CHARMMGUI applications. Results: Gar-A has a molecular weight of less than 500, a Log P value of greater than 5, a limited amount of water solubility, a low level of skin permeability, good intestinal permeability, and a Convolutional Neural Network (CNN) pose score on the HER2 protein of 0.6178. It also does not readily cross the blood-brain barrier, and total clearance values indicate rapid elimination via other excretory routes or enzyme metabolism. Gar-A is thought to have interactions with HER2. There are hydrogen bond interactions with amino acids Lys753 and Asp863, carbon-hydrogen bonds with amino acids Leu785, Ser783, Thr862, and alkyl bonds with amino acids Leu726, Leu852, and Ile767. The stability of the Gar-A-substrate interaction could have been more evident during 100 ns molecular dynamics simulation. Conclusion: The physicochemical properties of Gar-A align with Lipinski's rule for drug candidates. ADME predictions indicate good intestinal permeability for Gar-A; however, it suggests it cannot penetrate the blood-brain barrier. The docking results reveal that Gar-A has a value close to one which indicates similar action to its natural ligand and molecular dynamics simulations that Gar-A is less stable. The results illustrate that Gar-A has the potential as a breast anticancer.

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