Abstract
Background: The current pandemic outbreak of COVID-19 due to viral infections by SARS-CoV-2 has now become associated with severe commotion on global healthcare and the economy.
Objective: In this extreme situation, when vaccine or effective new drugs against COVID-19 are still not available, the only quick and feasible therapeutic alternative would be the drug repurposing approach. Methods: In the present work, in silico screening of some anti-viral and antiprotozoal drugs was performed based on docking using Autodock. Results: Two known anti-viral drugs, sorivudine and noricumazole B, are predicted to bind to the active site of the viral proteases, namely cysteine-like protease or 3CL protease (3CLpro) and papain- like protease (PLpro), respectively, with a highly favorable free energy of binding. Further, the promising molecules were subjected for checking their activity on other molecular targets in SARS-CoV-2 like spike protein S1, RNA dependent RNA polymerase (RdRp), and angiotensin converting enzyme 2 (ACE2) receptor. But the compounds were found non-effective on the rest of the molecular targets. Conclusion: Sorivudine alone or a combination of sorivudine and noricumazole B may be administered to impede viral replication, though the predicted drug likeliness of noricumazole B is not much satisfactory. These observations are solely based on the results from blind docking with protein molecules and need to be further corroborated with experimental results.Keywords: Cysteine like protease, papain-like protease, molecular docking, anti-viral repurposing, sorivudine, noricumazole B.
Graphical Abstract
Coronaviruses
Title:Docking Studies with Multiple Molecular Targets Associated with SARSCoV- 2 for Drug Repurposing
Volume: 2 Issue: 8
Author(s): Shiwani Rana, Meghali Panwar and Kalyan Sundar Ghosh*
Affiliation:
- Department of Chemistry, National Institute of Technology Hamirpur, H.P. 177005,India
Keywords: Cysteine like protease, papain-like protease, molecular docking, anti-viral repurposing, sorivudine, noricumazole B.
Abstract: Background: The current pandemic outbreak of COVID-19 due to viral infections by SARS-CoV-2 has now become associated with severe commotion on global healthcare and the economy.
Objective: In this extreme situation, when vaccine or effective new drugs against COVID-19 are still not available, the only quick and feasible therapeutic alternative would be the drug repurposing approach. Methods: In the present work, in silico screening of some anti-viral and antiprotozoal drugs was performed based on docking using Autodock. Results: Two known anti-viral drugs, sorivudine and noricumazole B, are predicted to bind to the active site of the viral proteases, namely cysteine-like protease or 3CL protease (3CLpro) and papain- like protease (PLpro), respectively, with a highly favorable free energy of binding. Further, the promising molecules were subjected for checking their activity on other molecular targets in SARS-CoV-2 like spike protein S1, RNA dependent RNA polymerase (RdRp), and angiotensin converting enzyme 2 (ACE2) receptor. But the compounds were found non-effective on the rest of the molecular targets. Conclusion: Sorivudine alone or a combination of sorivudine and noricumazole B may be administered to impede viral replication, though the predicted drug likeliness of noricumazole B is not much satisfactory. These observations are solely based on the results from blind docking with protein molecules and need to be further corroborated with experimental results.Export Options
About this article
Cite this article as:
Rana Shiwani , Panwar Meghali and Ghosh Sundar Kalyan *, Docking Studies with Multiple Molecular Targets Associated with SARSCoV- 2 for Drug Repurposing, Coronaviruses 2021; 2 (8) : e260721189170 . https://dx.doi.org/10.2174/2666796701999201216111613
DOI https://dx.doi.org/10.2174/2666796701999201216111613 |
Print ISSN 2666-7967 |
Publisher Name Bentham Science Publisher |
Online ISSN 2666-7975 |

- Author Guidelines
- Bentham Author Support Services (BASS)
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Withdrawal Notice: Identification of the Interaction between Angiotensin-converting Enzyme Residues and Severe Acute Respiratory Syndrome Coronavirus 2
Current Pharmaceutical Design The COVID-19 and Ageism in Social Media
Coronaviruses The Plausible Role of Indian Traditional Medicine in Combating Corona Virus (SARS-CoV 2): A Mini-Review
Current Pharmaceutical Biotechnology COVID-19 Infection and Vitamin D: Current Scenario and Future Prospects
Current Drug Discovery Technologies Efficacy of Dexamethasone for the Treatment of COVID-19 Infection: A Perspective Review
Current Drug Delivery 1+1 > 2: Integration of the Host-directed Traditional Chinese Medicine and the Virus-targeted Modern Medicine in Control of COVID-19
Clinical Cancer Drugs COVID-19 Infection: Epidemiology, Virology, Clinical Features, Diagnosis and Pharmacological Treatment
Current Pharmaceutical Design Exploring the Potential Mechanism of Shufeng Jiedu Capsule for Treating COVID-19 by Comprehensive Network Pharmacological Approaches and Molecular Docking Validation
Combinatorial Chemistry & High Throughput Screening Drug Targets in Severe Acute Respiratory Syndrome (SARS) Virus and other Coronavirus Infections
Infectious Disorders - Drug Targets ACE2; an ACE up the Sleeve?
Current Enzyme Inhibition The Role of Advanced Technologies Supplemented with Traditional Methods in Pharmacovigilance Sciences
Recent Patents on Biotechnology A Tour of Unsupervised Deep Learning for Medical Image Analysis
Current Medical Imaging The Undiscovered Potential of Essential Oils for Treating SARS-CoV-2 (COVID-19)
Current Pharmaceutical Design The Hidden Impact of COVID-19 on Sexual and Reproductive Health and Rights of Women in India
Current Women`s Health Reviews The pH-Triggered Conversion of the PrP<sup>c</sup> to PrP<sup>sc</sup>
Current Topics in Medicinal Chemistry Aryl/heteroaryl Substituted Celecoxib Derivatives as COX-2 Inhibitors: Synthesis, Anti-inflammatory Activity and Molecular Docking Studies
Medicinal Chemistry Potential Repurposing of Drugs with Anti-SARS-CoV-2 Activity in Preclinical Trials: A Systematic Review
Current Medicinal Chemistry New Approaches for the Treatment of Chagas Disease
Current Drug Targets COVID-19, SARS -CoV-2, Origin, Transmission and Treatment Aspects, A Brief Review
Infectious Disorders - Drug Targets Chemodiversity in Freshwater and Terrestrial Cyanobacteria – A Source for Drug Discovery
Current Drug Targets