P-ISSN 2587-2400 | E-ISSN 2587-196X
EJMO Volume : 4 Issue : 3 Year : 2020
EJMO. 2020; 4(3): 219-226 | DOI: 10.14744/ejmo.2020.91607

Hydroxychloroquine as Potent Inhibitor of COVID -19 Main Protease: Grid Based Docking Approach

Jitender Kumar Malik1, Himesh Soni2, Sarvesh Sharma2, Satish Sarankar3
1Department of Pharmaceutical Chemistry, Bharat Institute of Pharmacy, Sonepat, India, 2D.H.S. Bhopal, India, 3IES Institute of Pharmacy, Ratibad, Bhopal, India

Objectives: Corona virus (COVID-19) is an enveloped RNA virus that is diversely originate in humans and wildlife. A total of six species have been identified to cause disease in humans. Viral infections play a vital role in human diseases, and recent outbreaks is the arrival globally in form of novel corona. The SS-RNA virus from the enveloped corona virus family caused SARS (Severe acute respiratory syndrome) which is life threatening viral infection. The spreading of infection is rapid in many countries of the world. As of March 26, 2020, there have been 462.684 confirmed cases globally, and 20.834 deaths have been registered. The World Health Organization (WHO) called COVID-19 a pandemic on March 11, 2020. There are multiple drug trials going on with some positive results. However, since no vaccine is available, the best way to combat the virus is by preventive methods. Methods: In the present research an attempt had been made to find new COVID-19 main protease inhibitor by molecular docking approach. Grid based docking approach has been selected to find out the binding using VLife MDS software. The 2D structure of the compounds were built and then converted into the 3D then energetically minimizedup to the rms gradient of 0.01 using Merck Molecular Force Field (MMFF). By using cavitydetermination option, cavities of enzyme were determined. Cavity no.1 was selected for docking. The active site for docking was defined as all atoms within 5A? radius. Results: Hydroxychloroquine is a slow acting antirheumatic drug. The worth of hydroxychloroquine is analogous to that reported for other disease modifying anti-rheumatic drugs. The docking score obtained had been -4.308880 and number of receptor atoms was 77 while number of ligand atoms was 20 which shows that hydroxychloroquine binds effectively with Covid-19 protease. Conclusion: Hydroxychloroquine was taken as drug which follows Lippinski’s rule of five, thus having very good drug score as well as drug likeness score. The present study reveals that Hydroxychloroquine has good binding affinity with COVID-19 protease and thus can be used as prophylaxis and therapeutic treatment for corona patient. Keywords: COVID-19, Hydroxychloroquine, Molecular Docking & Prevention measures

Cite This Article

Kumar Malik J, Soni H, Sharma S, Sarankar S. Hydroxychloroquine as Potent Inhibitor of COVID -19 Main Protease: Grid Based Docking Approach. EJMO. 2020; 4(3): 219-226

Corresponding Author: Jitender Kumar Malik

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