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All Journal SRIWIJAYA JOURNAL OF MEDICINE
Muhammad Despriansyah Romadhan
Faculty of Medicine, Sriwijaya University, Palembang, Indonesia
Health Professions Immunology & microbiology Medicine & Pharmacology Neuroscience Public Health

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Molecular Docking Study of Garcinia mangostana (Mangosteen) Compounds as SARS-CoV-2 Potential Inhibitors Putri Mahirah Afladhanti; Muhammad Despriansyah Romadhan; Haidar Ali Hamzah; Qherine Bhelqis
Sriwijaya Journal of Medicine Vol. 5 No. 1 (2022): Vol 5, No 1, 2022
Publisher : Fakultas Kedokteran Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.32539/SJM.v5i1.127

Abstract

COVID-19 pandemic poses a challenge for researchers all over the world to find effective drugs. Previous studies had identified the role of Mpro, TMPRSS2, RdRp, and ACE2 which are useful as promising drug targets to inhibit SARS-CoV-2. This study aimed to identify the potential compounds derived from Garcinia mangostana (mangosteen) as potential SARS-CoV-2 inhibitors using a molecular docking study. A total of 6 compounds of mangosteen such as 8-desoxygartanin, α-mangostin, β-mangostin, Ƴ-mangostin, garcinon e, and gartanine were used in this study. N-acetylcysteine (NAC), nafamostat, remdesivir, and lopinavir were also used as comparative drugs. Compounds and comparative drugs were docked on Mpro, TMPRSS2, RdRP, and ACE2 using AutodocTools 1.5.6 and Autodock Vina. The visualization of molecular interactions was carried out by Discovery Studio v16. All compounds met the criteria as drugs based on Lipinski’s solubility test and were safe to use based on toxicity test with admetSAR. Docking results showed that all compounds had an affinity to all receptor targets. 8-Desoxygartanin showed strong molecular interactions compared to the comparative drugs with binding energies of -8.0, -9.6, - 7.8, and -8.6 kcal/mol for Mpro, TMPRSS2, RdRp, and ACE2, respectively. All compounds have the potential to be developed as potential inhibitors through inhibiting Mpro, TMPRSS2, RdRp, and ACE2. Therefore, in vitro and in vivo investigations are needed to bring these compounds to the clinical setting.
Natural Compounds Derived from Camellia sinensis as Therapeutic Agent to Treat Non-Small Cell Lung Carcinoma (NSCLC): A Molecular Docking Study Haidar Ali Hamzah; Putri Mahirah Afladhanti; Muhammad Despriansyah Romadhan
Sriwijaya Journal of Medicine Vol. 5 No. 1 (2022): Vol 5, No 1, 2022
Publisher : Fakultas Kedokteran Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.32539/SJM.v5i1.128

Abstract

Cancer is one of the biggest health problems with lung cancer as the first rank in the number of new cases and deaths. Non-small cell lung carcinoma (NSCLC) is a type of lung cancer which accounts for about 85% cases. Previous research identified the role of epidermal growth factor receptor (EGFR) as the most suitable target to treat NSCLC. This study used a molecular docking technique to identify the potential compounds derived from Camellia sinensis (green tea) leaves as therapeutic agent to treat NSCLC. We tested 12 compounds in green tea leaves along with gefitinib as a comparative drug. Docking was carried out on EGFR as receptor target by Autodock Tools and Autodock Vina. Molecular interactions were visualized by Discovery Studio v16. All compounds met the criteria as drugs based on Lipinski’s solubility test and were safe to use based on toxicity test with AdmetSAR. Docking results showed that all compounds had affinity to EGFR receptor. Catechin and myricetin had the same energy bonds as gefitinib which were -7,9 kcal/mol, while theaflavin gallate, theaflavin digallate, epicatechin gallate, epigallocatechin-3-gallate, catechin gallate, thearubigin, quercetin, and kaempferol were proven to have the strongest binding energy compared to gefitinib which were -10.6, -9.8, -8.9, -8.9, -8.5, -8.3, -8.0, and -8.0 kcal/mol, respectively. All compounds have the potential for development into drugs for NSCLC treatment. Further in vitro and in vivo investigations are needed to bring these compounds to the clinical setting.
Co-Authors Haidar Ali Hamzah Putri Mahirah Afladhanti Qherine Bhelqis