Molecular Docking of Phytochemicals from M. Charantia Targeting SARS-CoV-2 Main Protease

Authors

  • Nur Hannani Ahmad Rozani School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA Caw Terengganu 23200 Bukit Besi, Terengganu, Malaysia
  • Fatahiya Mohamed Tap School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA Caw Terengganu 23200 Bukit Besi, Terengganu, Malaysia
  • Fadzilah Adibah Abd Majid Institute of Marine Biotechnology, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia
  • Nur 'Ainun Mokhtar Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Pulau Pinang, Bertam Campus, 13200 Kepala Batas, Pulau Pinang, Malaysia
  • Nurul Bahiyah Ahmad Khairudin Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, International Campus, Jalan Sultan Yahaya Petra, 54100 Kuala Lumpur, Malaysia

DOI:

https://doi.org/10.37934/araset.47.1.152165

Keywords:

Molecular docking, COVID-19, Binding affinity, Molecular interactions, Inhibitors

Abstract

Coronavirus Disease 2019 (COVID-19) is a transmittable disease caused by severe acute respiratory coronavirus 2 (SARS-CoV-2). The outbreak of the disease has affected the world in a negative manner. The development and on-going vaccination efforts has reduced the mortality rate in people with existing comorbidities and lowered virus transmission rate. However, there are still the needs for prescribed medicines that can be consumed by COVID-19 infected persons. Momordica charantia L. has been used in traditional medicines to treat various diseases including anti-diabetic and cancer. Pharmacological studies on Momordica charantia L. revealed that the plant stored many useful phytoconstituents that might be exploited for producing drug compounds to treat COVID-19. Nowadays, computational-aided drug methods are widely used in drug discovery process as it requires minimal compound design and improve the development pipeline. In this study, molecular docking of five phytochemicals from Momordica charantia L. were carried out against SARS-CoV-2 main protease (Mpro). The results obtained revealed that some of the phytochemicals showed a better dock score compared to the drug molnupiravir. Based on the dock score and the medicinal properties of each compound, it is suggested that these compounds can be further studied for potential drugs against COVID-19.

Author Biographies

Nur Hannani Ahmad Rozani, School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA Caw Terengganu 23200 Bukit Besi, Terengganu, Malaysia

nurh4nnani@gmail.com

Fatahiya Mohamed Tap, School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA Caw Terengganu 23200 Bukit Besi, Terengganu, Malaysia

fatahiya@uitm.edu.my

Fadzilah Adibah Abd Majid, Institute of Marine Biotechnology, Universiti Malaysia Terengganu, 21030 Kuala Nerus, Terengganu, Malaysia

f.adibah@umt.edu.my

Nur 'Ainun Mokhtar, Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Pulau Pinang, Bertam Campus, 13200 Kepala Batas, Pulau Pinang, Malaysia

nurain2942@uitm.edu.my

Nurul Bahiyah Ahmad Khairudin, Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, International Campus, Jalan Sultan Yahaya Petra, 54100 Kuala Lumpur, Malaysia

r-bahiyah@utm.my

Downloads

Published

2024-06-21

How to Cite

Nur Hannani Ahmad Rozani, Fatahiya Mohamed Tap, Fadzilah Adibah Abd Majid, Nur ’Ainun Mokhtar, & Nurul Bahiyah Ahmad Khairudin. (2024). Molecular Docking of Phytochemicals from M. Charantia Targeting SARS-CoV-2 Main Protease. Journal of Advanced Research in Applied Sciences and Engineering Technology, 47(1), 152–165. https://doi.org/10.37934/araset.47.1.152165

Issue

Vol. 47 No. 1: May (2025)

Section

Articles

Most read articles by the same author(s)