AFINITAS ZAT BIOAKTIF ASAM KLOROGENAT, KAFEIN, DAN QUERCETIN SEBAGAI ANTIVIRUS COVID-19 DENGAN METODE MOLECULAR DOCKING

BAGASKARA, SURYA and Kamaluddin, Muhammad Totong and Parisa, Nita (2021) AFINITAS ZAT BIOAKTIF ASAM KLOROGENAT, KAFEIN, DAN QUERCETIN SEBAGAI ANTIVIRUS COVID-19 DENGAN METODE MOLECULAR DOCKING. Undergraduate thesis, Sriwijaya University.

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Abstract

Background : COVID-19 is a disease caused by SARS-CoV-2. Until May 31th 2021, there is still no COVID-19 drug that approved by all parties, and scientist still develop COVID-19 therapy. From COVID-19 causative therapies in Indonesia, there are some protein that targeted from these drugs, like ACE2, 3CLpro, TMPRSS2, and RdRp. In drug discovery, the drug needed to have high affinity and selectivity against target, and must have good absorption. In in silico study, study that used to estimate affinity between ligand and pocket from biologic macromolecule is molecular docking study. Method : Type of study used is experimental study with a computational approach. Study objects are secondary data accessed from PDB and PubChem. Study implemented with using some applications which is available for free in the internet. Results : From Lipinski’s Rule of Five test, chlorogenic acid has one violation, while caffeine and qurcetin have no violation. Chlorogenic acid has binding energy of -7,8kcal/mol with ACE2, -6,9kcal/mol with TMPRSS2, -7,0kcal/mol with RdRp, dan -7,4kcal/mol with 3CLpro. Caffeine has binding energy of -5,3kcal/mol with ACE2, -5,9kcal/mol with TMPRSS2, -5,7kcal/mol with RdRp, and -5,6kcal/mol with 3CLpro. Quercetin has binding energy of -7,7kcal/mol with ACE2, -7,3kcal/mol with TMPRSS2, -8,0kcal/mol with RdRp, and -7,3kcal/mol with 3CLpro. From interaction results between three bioactive substances and four target proteins, obtained that almost all amino acid residues involved are active sites from target proteins. Conclusion : ACE2 and 3CLpro have highest affinity with chlorogenic acid, while TMPRSS2 and RdRp have highest affinity with quercetin. Chlorogenic acid most selective to ACE2, caffeine most selective to TMPRSS2, and quercetin most selective to RdRp. Chlorogenic acid, caffeine, and quercetin have good solubility and permeability to used as oral drugs.

Item Type:	Thesis (Undergraduate)
Uncontrolled Keywords:	COVID-19, affinity, chlorogenic acid, caffeine, quercetin, molecular docking, selectivity
Subjects:	R Medicine > RM Therapeutics. Pharmacology > RM1-950 Therapeutics. Pharmacology
Divisions:	04-Faculty of Medicine > 11201-Medicine (S1)
Depositing User:	Surya Bagaskara
Date Deposited:	30 Dec 2021 02:34
Last Modified:	30 Dec 2021 02:34
URI:	http://repository.unsri.ac.id/id/eprint/60230

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