JSMARTech : Journal of Smart Bioprospecting and Technology
Vol. 3 No. 2 (2022): JSMARTech Volume 3, No. 2, 2022

In Silico Study of Bioactive Compounds from Tangerines (Citrus reticulata) as Protein Inhibitor for 3CLpro SARS-CoV-2 : Omicron Variant

Victor Alvianoes Guterez Hose (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Shella Zahra Kumala Azmi (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Muhammad Faiz Maulana (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Daniel Tumbur Hamonangan Sirait (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Ailsa Calista Salsabila (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Rahmat Grahadi (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145)
Fatchiyah Fatchiyah (Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jalan Veteran, Malang, East Java, Indonesia, 65145
Research Center of Smart Molecules of Natural Genetic Resources (SMONAGENES), Brawijaya University, Jalan Ve)



Article Info

Publish Date
30 Oct 2022

Abstract

COVID-19 is a disease caused by coronavirus that was identified as a new strain of coronavirus last December 2019. Coronavirus disease can be handled by blocking its protein using bioactive compounds, it is known that there are compounds from Citrus reticulata that have potential as antiviral. An in silico evaluation of the active compounds available in Citrus reticulata was carried out to compare their anti-inflammatory effects based on the molecular characteristics of docking with nirmatrelvir as a control compound. In addition, analysis of binding affinity, binding site, ADME prediction, and molecular dynamics simulation was also carried out. The results obtained indicate that neohesperidin compounds can bind to receptors that bind to catalytic sites on Cys145 and His41 as well as nirmatrelvir. In addition, there is also phlorin which can bind to the catalytic site of the His41 receptor. Active site analysis of the interaction suggests neohesperidin and phlorin compounds may have a therapeutic effect against COVID-19. However, from the results of ADME predictions, not all of these compounds qualify Lipinski's rule criteria such as neohesperidin and diosmin.

Copyrights © 2022






Journal Info

Abbrev

jsmartech

Publisher

Subject

Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

Description

JSMARTech : Journal of Smart Bioprospecting and Technology (p-ISSN: 2686-0805, e-ISSN : 2714-7894) is an Open Access Scientific Journal published by Research Center of Smart Molecule and Natural Genetics Resources (SMONAGENES), Universitas Brawijaya, Malang, East Java, Indonesia, since 2019. It is a ...