Kushagra Nagori, Madhulika Pradhan, Kartik T. Nakhate, Hemant R. Badwaik, Reena Deshmukh, Ayushmaan Roy, Rashnita Sharma, Shobhit P. Srivastava, Sonia Chawla, Vishal Jain, Mukesh Sharma
Kushagra Nagori1, Madhulika Pradhan6, Kartik T. Nakhate4, Hemant R. Badwaik3, Reena Deshmukh1, Ayushmaan Roy1, Rashnita Sharma2, Shobhit P. Srivastava7, Sonia Chawla8, Vishal Jain5, Mukesh Sharma1*
1Rungta College of Pharmaceutical Sciences and Research, Bhilai, 490024, India.
2Rungta Institute of Pharmaceutical Education and Research, Bhilai, Chhattisgarh, 490024, India.
3Shri Shankaracharya Institute of Pharmaceutical Sciences and Research, Junwani, Bhilai, Chhattisgarh, 490020 India.
4Department of Pharmacology, Shri Vile Parle Kelavani Mandal’s Institute of Pharmacy, Dhule, Maharashtra 424001, India.
5Pt. Ravishankar Shukla University, Raipur, Chhattisgarh, 492010, India.
6Gracious College of Pharmacy, Abhanpur, Chhattisgarh, 493661, India.
7Dr. M. C. Saxena College of Pharmacy, Lucknow, Uttar Pradesh, 226101, India.
8Dev Bhoomi Uttrakhand University, 248001, Uttrakhand.
Volume - 16,
Issue - 10,
Year - 2023
The recent pandemic of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has raised global health concerns. The main viral protease called 3-chymotrypsin-like cysteine protease (3CLpro) plays an important role in viral replication by polyproteins processing that are translated from viral RNA. Therefore, the present in silico docking study aimed to assess the inhibitory actions of various terpenoids against 3CLpro of SARS-CoV-2. Molecular docking was performed using ArgusLab 4.0.1. a computational docking program and the protein-ligand interaction was visualized by using Pymol 1.7 software. The inhibitory activity of terpenoids like abietic acid, ferruginol, rosmarinic acid, zingiberine, sugiol, kaempferol and betulinic acid was tested against 3CLpro (PDB ID: 6M2N) using molecular docking paradigm while antiviral drugs- remdesivir, darunavir and hydroxychlorquine- were used as standards for comparison. All phyto-constituents showed an effective binding interaction with 6M2N, and the binding affinity was ranged from –8.854 to –13.398 as compared to remdesivir, darunavir and hyroxychlorquine. Amongst tested compounds, abietic acid, ferruginol and betulinic acid exhibited promising enzyme interaction. Results indicate that based upon the binding energy of abietic acid, ferruginol and betulinic acid could be efficient SARS-CoV-2 3CLpro inhibitors. This is supported by the fact that the effects of some terpenoidal phytochemicals especially abietic acid, ferruginol and betulinic acid showed promising enzyme interaction as compared to remdesivir and darunavir. Therefore, further studies are warranted to confirm the effectiveness of abietic acid, ferruginol and betulinic acid for the therapy of COVID-19.
Cite this article:
Kushagra Nagori, Madhulika Pradhan, Kartik T. Nakhate, Hemant R. Badwaik, Reena Deshmukh, Ayushmaan Roy, Rashnita Sharma, Shobhit P. Srivastava, Sonia Chawla, Vishal Jain, Mukesh Sharma. Research Journal of Pharmacy and Technology 2023; 16(10):4791-8. doi: 10.52711/0974-360X.2023.00777
Kushagra Nagori, Madhulika Pradhan, Kartik T. Nakhate, Hemant R. Badwaik, Reena Deshmukh, Ayushmaan Roy, Rashnita Sharma, Shobhit P. Srivastava, Sonia Chawla, Vishal Jain, Mukesh Sharma. Research Journal of Pharmacy and Technology 2023; 16(10):4791-8. doi: 10.52711/0974-360X.2023.00777 Available on: https://rjptonline.org/AbstractView.aspx?PID=2023-16-10-47
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