In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking.

Abstract

OBJECTIVE:

Currently, Coronavirus COVID-19 is spreading worldwide very rapidly and its control is very difficult because there is no effective vaccine or drugs available in markets. This virus can infect both animals and people and cause illnesses of the respiratory tract. WHO has declared Coronavirus as pandemic and the whole world is fighting against Coronavirus. Globally, more than 199,478 people have been diagnosed with COVID-19. As of March 18, 2020, more than 167 countries have been affected and more than 8000 deaths have been reported. The main country being affected is China followed by Italy, Iran, Spain, France, and the USA.

MATERIALS AND METHODS:

Since there are no effective drugs available against Coronavirus, we conducted virtual screening of phytochemicals to find novel compounds against this virus. Hence, we created a phytochemical library of 318 phytochemicals from 11 plants which have been reported as antiviral, antibacterial and antifungal activity. The phytochemical library was subjected to virtual screening against molecular targets; Main protease (Mpro) and Angiotensin-Converting Enzyme 2 (ACE2).

RESULTS:

Top 10 compounds were selected from each target which had better and significantly low binding energy as compared to the reference molecule.

CONCLUSIONS:

Based on the binding energy score, we suggest that these compounds can be tested against Coronavirus and used to develop effective antiviral drugs.

• Authors: T Joshi, T Joshi, P Sharma, S Mathpal, H Pundir, V Bhatt, S Chandra
• Journal: European review for medical and pharmacological sciences (Eur Rev Med Pharmacol Sci) Vol. 24 Issue 8 Pg. 4529-4536 (04 2020) ISSN: 2284-0729 [Electronic] Italy
• PMID: 32373991 (Publication Type: Journal Article)

Chemical References

• Angiotensin-Converting Enzyme Inhibitors
• Phytochemicals
• Viral Nonstructural Proteins
• Peptidyl-Dipeptidase A
• ACE2 protein, human
• Angiotensin-Converting Enzyme 2
• Cysteine Endopeptidases
• Coronavirus 3C Proteases

Topics

• Angiotensin-Converting Enzyme 2
• Angiotensin-Converting Enzyme Inhibitors (pharmacology)
• Betacoronavirus (drug effects, physiology)
• COVID-19
• Coronavirus 3C Proteases
• Coronavirus Infections (drug therapy)
• Cysteine Endopeptidases
• Humans
• Molecular Docking Simulation
• Pandemics
• Peptidyl-Dipeptidase A
• Phytochemicals (pharmacology)
• Pneumonia, Viral (drug therapy)
• SARS-CoV-2
• Structure-Activity Relationship
• Viral Nonstructural Proteins (antagonists & inhibitors)
• Virus Internalization (drug effects)
• Virus Replication (drug effects)