The coronavirus disease 2019 main protease inhibitor from Andrographis paniculata (Burm.f) Ness

Sukardiman, Sukardiman, Ervina, Martha, Pratama, Mohammad Rizki Fadhil, Poerwono, Hadi and Siswodihardjo, Siswandono (2020) The coronavirus disease 2019 main protease inhibitor from Andrographis paniculata (Burm.f) Ness. The coronavirus disease 2019 main protease inhibitor from Andrographis paniculata (Burm.f) Ness, 11 (4). pp. 157-162. ISSN pISSN: 01105558, eISSN: 09762094, Jurnl Internasional Bereputasi SJR(2020): 0.325 Q3 H-Index: 38

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Abstract

The coronavirus disease 2019 (COVID‑19) pandemic has attracted worldwide attention. Andrographis paniculata (Burm. f) Ness (AP) is naturally used to treat various diseases, including infectious diseases. Its Andrographolide has been clinically observed for anti‑HIV and has also in silico tested for COVID‑19 main protease inhibitors. Meanwhile, the AP phytochemicals content also provides insight into the molecular structures diversity for the bioactive discovery. This study aims to find COVID‑19 main protease inhibitor from AP by the molecular docking method and determine the toxicity profile of the compounds. The results obtained two compounds consisting of flavonoid glycosides 5,4'-dihydroxy‑7‑O‑β‑D‑pyran‑glycuronate butyl ester and andrographolide glycoside 3‑O‑β‑D‑glucopyranosyl‑andrographolide have lower free binding energy and highest similarity in types of interaction with amino acid residues compared to its co‑crystal ligands (6LU7) and Indinavir or Remdesivir. The toxicity prediction of the compounds also reveals their safety. These results confirm the probability of using AP phytochemical compounds as COVID‑19 main protease inhibitors, although further research must be carried out.

Item Type:	Article
Additional Information:	Jurnl Internasional Bereputasi SJR(2020): 0.325 Q3 H-Index: 38
Uncontrolled Keywords:	6 LU7, Andrographis paniculata, coronavirus disease 2019, main protease inhibitor, molecular docking
Subjects:	Pharmacy
Divisions:	Journal Publication
Depositing User:	F.X. Hadi
Date Deposited:	27 Feb 2023 04:35
Last Modified:	21 Mar 2023 04:56
URI:	http://repository.ukwms.ac.id/id/eprint/34371

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