Submitted: 16 Nov 2020
Accepted: 30 Nov 2020
ePublished: 30 Dec 2020
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Avicenna J Med Biochem. 2020;8(2): 83-88.
doi: 10.34172/ajmb.2020.12
  Abstract View: 359
  PDF Download: 148

Research Article

Molecular Docking and Fragment-Based QSAR Modeling for In Silico Screening of Approved Drugs and Candidate Compounds Against COVID-19

Saeid Afshar 1 ORCID logo, Asrin Bahmani 1, Massoud Saidijam 1* ORCID logo

1 Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran.
*Corresponding author: Massoud Saidijam, Department of Molecular Medicine and Genetics, Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran, Email: sjam110@yahoo.com


Background: Coronavirus disease 2019 (COVID-19) as a serious global health crisis leads to high mortality and morbidity. However, currently, there are no effective vaccines and treatments for COVID-19. Main protease (Mpro) and angiotensin-converting enzyme 2 (ACE2) are the best therapeutic targets of COVID-19.

Objectives: The main purpose of this study is to investigate the most appropriate drug and candidate compound for proper interaction with Mpro and ACE2 to inhibit the activity of COVID-19.

Methods: In this study, repurposing of approved drugs and screening of candidate compounds using molecular docking and fragment-based QSAR method were performed to discover the potential inhibitors of Mpro and ACE2. QSAR and docking calculations were performed based on the prediction of the inhibitory activities of 5-hydroxy indanone derivatives. Based on the results, an optimal structure was proposed to inhibit the activity of COVID-19.

Results: Among 2629 DrugBank approved drugs, 118 were selected considering the LibDock score and absolute energy for possible drug-Mpro interactions. Furthermore, the top 40 drugs were selected based on screening the results for possible drug- Mpro interactions with AutoDock Vina.

Conclusion: Finally, evaluation of the top 40 selected drugs for possible drug-ACE2 interactions with AutoDock Vina indicated that deslanoside (DB01078) can interact effectively with both Mpro and ACE2. However, prior to conducting clinical trials, further experimental validation is needed.

Keywords: COVID-19, Main Protease, ACE2, Drug repurposing, Fragment-QSAR,
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