PAMBUDI, DIMAS FAKHRI (2023) STUDI PENAMBATAN MOLEKUL SENYAWA KIKKANOL E DAN Z-3-(2,4,5-TRIMETOKSIFENIL)-2-PROPENAL PADA MUTASI 3CLpro SARS-CoV-2. S1 thesis, UNIVERSITAS MUHAMMADIYAH PURWOKERTO.
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Abstract
Background: SARS-CoV-2 was first reported in those identified as betacoronavirus having the ability to transmit via aerosols and fomites with a total of 765,222,932 cases and 6,921,614 deaths which have been reported in 180 countries and regions. Resistance in SARS-CoV-2 to drugs continues to develop so that the development of current anti-covid drugs continues. This is the background for conducting in silico studies to develop the potential of active compounds in herbal plants. Methods: kikkanol E and Z-3-(2,4,5-trimethoxyphenyl)-2-propenal compounds from herbal plants that have potential against SARS-CoV-2 were measured by the binding energy value, molecular binding was carried out on 7 mutant proteins from 3CLpro PDB ID: 6M2N using AutoDockTools software, then the results will be compared with the binding affinity value of the 3CLpro wild type protein. Results: The results of the molecular docking showed that the 3CLpro mutant from SARS-CoV-2 experienced a significant increase in binding energy. The highest increase in the 3CLpro mutant with kikkanol E was found in mutant number 266. Meanwhile, in the 3CLpro mutant with Z-3-(2,4,5-trimethoxyphenyl)-2-propenal it was in mutant number 220 and decreased binding energy in mutant number 75 The visualization results showed that the 3CLpro mutant underwent a change in interaction when compared with the wild type protein of 3CLpro. Conclusion: the affinity of kikkanol E and Z-3-(2,4,5-trimethoxyphenyl)-2-propenal for 3CLpro has changed a lot, marked by a significant increase in binding energy value and a decrease in binding energy seen in Z-3-(2) ,4,5-trimethoxyphenyl)-2-propenal against mutant number 75 3CLpro compared to the natural 3WL ligand of 3CLpro 6M2N resulting in many changes in the interaction between the ligand and the mutant protein
| Dosen Pembimbing: | DJALIL, ASMIYENTI DJALIASRIN and FITRIYANI, FITRIYANI | nidn0022057401, nidn0604058902 |
|---|---|
| Item Type: | Thesis (S1) |
| Uncontrolled Keywords: | SARS-CoV-2, kikkanol E, Z-3-(2,4,5-trimethoxyphenyl)-2-propenal, 3CLpro, 6M2N |
| Subjects: | R Medicine > RS Pharmacy and materia medica |
| Divisions: | Fakultas Farmasi > Farmasi S1 |
| Depositing User: | Iin Hayuningtyas |
| Date Deposited: | 20 Feb 2024 06:36 |
| Last Modified: | 20 Feb 2024 06:36 |
| URI: | http://repository.ump.ac.id/id/eprint/16402 |
