Utilizing the Pyrx Program to Conduct in Silico Screening of Polyphenol Compounds as Potential Inhibitors of the Epidermal Growth Factor Receptor (EGFR) in Mango Plants(Mangifera Indica)

Mango (Mangifera indica) is a tropical plant from Asia with the potential to cure diseases including colorectal cancer. The research aimed to determine the amount of free energy (ΔG) from the polyphenol compounds of mango plants on Epidermal Growth Factor Receptor (EGFR) in silico using PyRx program with molecular docking method. The receptor used was downloaded from the Protein Data Bank (PDB) database with 1YY9 codes and the ligands used were downloaded from the KNApSAcK database. The validation of the docking method showed the RMSD value of 1.645 Å in the Alpha-Mannose; 1.381 Å in Beta-D-Mannose; 1.605 Å at 2-(Aetylamino)-2-Deoxy-A-D-Glucopyronose; and 1.334 Å in N-Acetyl-D-Glucosamine. As the standard, Cetuximab was used as a therapy for colorectal cancer. The polyphenol compounds in mango plants showed bond-free energy (ΔG) with a range of values between -8.5 kcal/molto -6.0 kcal/mol, and the best value was Aurasperone D (-8.5 kcal/mol). Compared to Cetuximab (-6.4 kcal/mol), the value of bond-free energy (ΔG) of Aurasperoune compounds was smaller with quite a farther range of values -2.5 kcal/mol. Polyphenolic compounds discovered in Mango plants displayed potential as inhibitors for the Epidermal Growth Factor Receptor (EGFR).

Keywords:In Silico, Mangifera indica, Epidermal Growth Factor Receptor, Root Mean Square Deviation

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Techniques for extraction and isolation of natural products: a comprehensive review

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Natural Product Isolation

NPL Database – Leiden University

Source : http://www.leidennpl.org/npldatabase/index.html

NAPRALERT

NAPRALERT® is a relational database of all natural products, including ethnomedical information, pharmacological / biochemical information of extracts of organisms in vitro, in situ, in vivo, in humans (case reports, non-clinical trials) and clinical studies. Similar information is available for secondary metabolites from natural sources.

Background

In 1975 the system began a systematic search of the literature by examining every journal pertinent to natural products in our UIC Health Science Library, as well as viewing the Table of Contents of a large number of journals from the Internet on a regular (monthly) basis. These journals were selected from a list of journals that historically we knew contained pertinent data for the system. In addition pertinent sections of Chemical Abstracts, particularly the Biochemistry Section, were examined for articles not found in our Library sources and original articles were obtained via Interlibrary Loans. We are fortunate also to have many foreign journals in which articles are rarely found through the aforementioned sources.

To date more than 200,000 scientific papers and reviews are included in NAPRALERT, representing organisms from all countries of the world, including marine organisms, including the geographic origin from where the organisms were obtained.