In Silico Analysis of 14-Deoxy 11, 12-Didehydro Andrographolide (AGP 2) from Sambiloto (Andrographis paniculata) as Drug Candidate Against SARS-CoV-2

Muhammad Vicky Astria; Lud Waluyo; Roimil Latifa; Moh. Mirza Nuryadi; Rr. Eko Susetyarini; Mohd. Affendi Labo

doi:10.4308/hjb.30.3.480-490

In Silico Analysis of 14-Deoxy 11, 12-Didehydro Andrographolide (AGP 2) from Sambiloto (Andrographis paniculata) as Drug Candidate Against SARS-CoV-2

Muhammad Vicky Astria Department of Biology Education, Faculty of Teacher Training and Education, University of Muhammadiyah Malang, Malang 65144, Indonesia
Lud Waluyo Department of Biology Education, Faculty of Teacher Training and Education, University of Muhammadiyah Malang, Malang 65144, Indonesia
Roimil Latifa Department of Biology Education, Faculty of Teacher Training and Education, University of Muhammadiyah Malang, Malang 65144, Indonesia
Moh. Mirza Nuryadi Department of Biology Education, Faculty of Teacher Training and Education, University of Muhammadiyah Malang, Malang 65144, Indonesia
Rr. Eko Susetyarini Department of Biology Education, Faculty of Teacher Training and Education, University of Muhammadiyah Malang, Malang 65144, Indonesia
Mohd. Affendi Labo Department of Chemical Engineering, School of Chemical Engineering, University of Technology MARA, 40451 Shah Alam, Selangor, Malaysia

DOI: https://doi.org/10.4308/hjb.30.3.480-490

Abstract

The outbreak of the COVID-19 pandemic in the world has urged researchers to develop a vaccine or therapeutic drugs to fight this virus. This study aimed to assay 14 deoxy-11,12-didehydroandrographolide (AGP 2) ability as an inhibitor of 3-chymotrypsin like-protease (3CL^Pro), Papain-like protease (PL^Pro), and RNA-dependent RNA-polymerase (RdRp), the viral proteins of SARS-CoV-2 and to evaluate it safeness as a drug candidate. In-silico technique was performed in this study to analyze the binding interaction, complex stability between protein and ligand, and drug-likeness properties. The proteins and ligands were obtained from Protein Data Bank (PDB) and PubChem web tools, then using PyRx to identify the binding affinity score, PyMoL to visualize the 3D binding interaction, and WebGro web tools to analyze the stability of each complex. A drug-likeness evaluation was done using SwissADME, pkCSM, and Way2drug web tools. The result of this study showed that the binding affinity score for each complex is; AGP 2-3CL^Pro (-6.7 kcal/mol), AGP 2- PL^Pro (-6.4 kcal/mol), and AGP 2-RdRp (-7.0 kcal/mol) where the AGP 2-RdRp and AGP 2-3CL^Pro showed a stable form indicating the inhibitor ability of AGP 2. This study also demonstrates that the drug-likeness properties of AGP 2 are safe to use. Additionally, it has been proved that AGP 2 can be developed into a therapeutic drug with further studies.

Downloads

Download data is not yet available.

Published

2023-02-02

How to Cite

AstriaM. V., WaluyoL., LatifaR., NuryadiM. M., SusetyariniR. E., & LaboM. A. (2023). In Silico Analysis of 14-Deoxy 11, 12-Didehydro Andrographolide (AGP 2) from Sambiloto (Andrographis paniculata) as Drug Candidate Against SARS-CoV-2. HAYATI Journal of Biosciences, 30(3), 480-490. https://doi.org/10.4308/hjb.30.3.480-490

Download Citation

Issue

Vol. 30 No. 3 (2023): May 2023

Section

Articles

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

HAYATI J Biosci article's license is CC-BY-NC. This license lets others distribute, remix, tweak, and build upon author's work, as long as they credit the original creation.

Authors who submit and publish with this journal agree to the following terms:

Authors retain copyright and grant the journal/publisher non exclusive publishing rights with the work simultaneously licensed under a https://creativecommons.org/licenses/by-nc/4.0/ Attribution — You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.
Authors can still use their work commercially
Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).