Thesis:

Studying the interactions of compounds extracted from fennel plant on protein receptors by molecular docking method.

Effective herbal ingredients play a fundamental role in drug discovery, especially for cancer and infectious diseases. In this research, we investigate the inhibition of extracted compounds of fennel for the treatment of gout, lung cancer and corona diseases using Schr?dinger software. In the first part of this work, the inhibition of fennel extracted compounds was researched on the active site of bovine and human xanthine oxidase enzymes (BXO and HXO) for the treatment of gout. The best inhibitor for BXO and HXO enzymes are Eriodictd_7_rutionsice and 3,4-Dihydroxyphenethylalchohol-6-O-caffeoyl-beta-D-glucopyranoside with the binding energy values of -12.72 kcal/mol and -13.36 kcal/mol, respectively. Performing the multiple hydrogen bonds with the protein active site and stability of the protein-ligand complex by solvent molecules play a significant role in inhibiting enzymes. According to the results of GBSA calculations, the compound 3,4-Dihydroxyphenethylalcohol-6-O-caffeoyl-beta-D-glucopyranoside is the best inhibitor for both HXO and BXO enzymes, and its inhibition is much more than Allopurinol which is currently used to treat gout. In the second part, we study the effect of extracted compounds of fennel on the treatment of non-small cell lung cancer NSCLC using network pharmacology, RAS-RAF-MEK-ERK pathway and PI3K/AKT pathway, which has been confirmed for Scopoletin. This pathway includes some proteins which are mutant EGFR protein with allosteric active site, Akt1 kinase enzyme, TNNI3K/B-Raf protein, DYRK1B enzyme, NF-kappaB protein (I-KAPPA-B-ALPHA/NF-KAPPA-B), tyrosine receptor, ErbB2 kinase, and c-Met tyrosine kinase enzyme. Rosmarinic acid is a much more suitable inhibitor than Scopoletin for all proteins of the RAS-RAF-MEK-ERK pathway. In addition, the compounds including Isoquercetin, 4-O-Caffeoylquinic acid and Quercetin-3-glucuronide have better inhibition in six proteins in comparison with Scopoletin. Infection caused by the SARS-COV-2 virus is one of the main reasons of death in the 21st century. Many researches are being conducted with the aim of introducing effective compounds against the SARS-COV-2 virus, especially herbal compounds. In the third part, extracted compounds of fennel were investigated in the active site of SARS-Coronavirus-2 Spark protein. The best inhibitor is Eriodictyol-7-rutinoside compound with ?Gb equal to -7.40 kcal/mol and ?GGBSA equal to -53.36 kcal/mol. The compounds extracted from fennel have plenty therapeutic properties, some of which were mentioned in this research.

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