Amirzadeh qugeri, Tolue (2024) Impact evaluation of some lung cancer drugs on inhibiting the accessory protein ORF8 of SARS-CoV-2 using virtual screening based on molecular docking. Masters thesis, University of Zabol.
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Impact evaluation of some lung cancer drugs on inhibiting the accessory protein ORF8 of SARS-CoV-2 using virtual screening based on molecular docking.pdf Download (300kB) | Preview |
Abstract
Berberines are alkaloid salt found in varieties of barberry. The Berberine and its derivatives as a herbal medicine with effective potential in lung cancer were investigated along with a number of drugs approved for Non-Small Cell Lung Cancer (NSCLC) to evaluate the best binding sites for ORF8 protein inhibition. Two valid codes 7JTL and 7JX6 related to this auxiliary protein of SARS-CoV-2, which plays a significant role in the transmission of the corona virus and its spread in the host's body, were used for docking. In this research, using quantum calculations, the structure of berberine and some of its derivatives were optimized along with a number of NSCLC drugs. Then, the molecular docking of these derivatives as an inhibitor for ORF8 protein with 2 codes 7JTL and 7JX6 was done with MOE software and the results were analyzed. It was found that in general, these compounds with 7JTL code have better results. In the case of berberine derivatives, the compound of dihydroberberine with ether or alcohol substitution at carbon number 8 has the best energy. It was observed that in addition to hydrogen bonding, van der Waals interactions, halogen bonding, and C-H-π interaction can also be effective in protein inhibition, which defines the role of substitution groups in stable compounds of dihydroberberine. ADMET parameters were also investigated, and it was found that berberine derivatives, especially dihydroberberine compounds with dihydroberberine in the 8th position, have better bioavailability results than the investigated NSCLC medicinal compounds, and they can be consumed orally due to their non-toxicity.
| Item Type: | Thesis (Masters) |
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| Uncontrolled Keywords: | Berberine derivatives, NSCLC drugs, Molecular Docking, ORF8 protein, Inhibitor, ADMET |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | Mrs najmeh khajeh |
| Date Deposited: | 07 Jan 2025 09:06 |
| Last Modified: | 07 Jan 2025 09:06 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/3739 |
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