یکشنبه , آبان ۴ ۱۳۹۹
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Design of novel derivatives of Ellagic acid

Ellagic acid

Substitution of carbonyl group of ellagic acid with silanediol group for better inhibition of VEGFR-2 Kinase enzyme

What is cancer?

The major cause of death worldwide is cancer. Surgery, chemotherapeutic agents and radiation which are cancer therapy have not been much efficient in the reduction of cancer occurrence and raising the cancer patients survival rate.

Uncontrolled growth of abnormal cells that are able to spread to other cells in the vicinity and organs is the characterization of cancer. Cancer stands a main scared disease in the world despite the accessibility of impressive chemotherapy and efficient drugs. Cancer asymptomatically affected one third of the world populations. Although there is no effective medicine has been brought up to act against cancer even is a popular disease.

However, considerable progress has been created in the development of therapeutic strategies and molecular statement of breast disaffections, reversion and metastasis are yet subsisted hard to treat and little understood. Anticancer agents from plant sources are a realistic outlook that might lead to the finding of new anti-cancer medicines.

Cancer treatment

Recently, plant-derived compounds because of low toxicities, low costs, and low side effects have received significant attention due to different cancer treatment for raising cancer prohibition and therapy. Punica granatum (pomegranate) possess phytochemicals with antioxidant characteristics to cause to function of ellagic acid, the major polyphenol in pomegranate. Grapes and lots of berries containing strawberries, raspberries, and cranberries have high concentrations of ellagic acid which are a natural phenolic component.

Ellagic acid derivatives were used for the present study because it belongs to the group of bioactive polyphenols and their promising role in cancer. This compound shows antioxidant, antiproliferative, chemopreventive, and antiatherogenic properties, in a variety of tissues and cells, such as liver and lung tissues and breast cancer. The Angiogenesis effect of the said natural compound is due to the inhibiting of VEGFR-2 Kinase.

New studies on cancer treatment

Computational analysis of the phytochemicals can help to develop new potential molecules against the target of cancer. A computational method such as molecular docking is one of the best methods for predicting the bioactive components from plants which predict the preferred orientation of small molecule drug candidates to their protein target. DFT is a popular method for accurate explaining of biologically molecular systems at a suitable computational cost and is fundamental for the drug design process.

In 2020, Dr. Mehdi Nabati and his coworkers studied the structural and medicinal properties of the novel silicon containing molecules based on Ellagic acid (EADC) using density functional theory (DFT) method.

Their studies were done via computational chemistry methods using Gaussian 03 and Molegro Virtual Docker (MVD) software packages and SwissADME web tool. They optimized the molecular structures of EADC, EACS and EADS at B3LYP/6-311++G(d,p) basis set of theory at room temperature.

The reactivity and stability properties of the said molecules were performed via global reactivity indices. Calculating the reactivity indices using frontier molecular orbitals (FMOs) energies showed the stability order of the molecules is EADS > EACS > EADC.

On the other hand, the docking analysis data indicated the steric interactions play main role in molecules binding to VEGFR-2 Kinase. The total interactions data showed the EACS has the strongest interaction with the biomolecule. Also, the ADME properties study showed the oral bioavailability of the compounds is low.

For more information about evaluation of substitution of carbonyl group of Ellagic acid with silanediol group for better inhibition of VEGFR-2 Kinase enzyme, please read the following article:

Evaluation of carbonyl functional group insertion with silanediol group on the medicinal effect of Ellagic Acid as a breast cancer treatment via VEGFR-2 Kinase inhibition

حتما ببینید

Dr. Mehdi Nabati Iranian Drug Designer

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